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74296-42-7 | (5-(3,4-Dichlorophenyl)-6-((((isopropylamino)carbonyl)oxy)methyl)-2,3-dihydro-1H-pyrrolizin-7-yl)methyl isopropylcarbamate
CAS No: 74296-42-7 Catalog No: AG005CG4 MDL No:
Product Description
Catalog Number:
AG005CG4
Chemical Name:
(5-(3,4-Dichlorophenyl)-6-((((isopropylamino)carbonyl)oxy)methyl)-2,3-dihydro-1H-pyrrolizin-7-yl)methyl isopropylcarbamate
CAS Number:
74296-42-7
Molecular Formula:
C23H29Cl2N3O4
Molecular Weight:
482.4001
IUPAC Name:
[3-(3,4-dichlorophenyl)-2-(propan-2-ylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl N-propan-2-ylcarbamate
InChI:
InChI=1S/C23H29Cl2N3O4/c1-13(2)26-22(29)31-11-16-17(12-32-23(30)27-14(3)4)21(28-9-5-6-20(16)28)15-7-8-18(24)19(25)10-15/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3,(H,26,29)(H,27,30)
InChI Key:
CCBHSPUYWZHDFX-UHFFFAOYSA-N
SMILES:
CC(NC(=O)OCc1c(COC(=O)NC(C)C)c2n(c1c1ccc(c(c1)Cl)Cl)CCC2)C
NSC Number:
278214
Properties
Complexity:
651
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
481.154g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
482.402g/mol
Monoisotopic Mass:
481.154g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
81.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
Literature
| Title | Journal |
|---|---|
| Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors. | Journal of medicinal chemistry 20081113 |
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