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96304-69-7 | (2r,5r)-5-(hydroxymethyl)-1-methyl-8-(3-methylbut-2-en-1-yl)-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
CAS No: 96304-69-7 Catalog No: AG006RZV MDL No:
Product Description
Catalog Number:
AG006RZV
Chemical Name:
(2r,5r)-5-(hydroxymethyl)-1-methyl-8-(3-methylbut-2-en-1-yl)-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
CAS Number:
96304-69-7
Molecular Formula:
C22H31N3O2
Molecular Weight:
369.5004
IUPAC Name:
(10R,13R)-13-(hydroxymethyl)-9-methyl-3-(3-methylbut-2-enyl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
InChI:
InChI=1S/C22H31N3O2/c1-14(2)9-10-25-12-16-11-17(13-26)23-22(27)21(15(3)4)24(5)18-7-6-8-19(25)20(16)18/h6-9,12,15,17,21,26H,10-11,13H2,1-5H3,(H,23,27)/t17-,21-/m1/s1
InChI Key:
XWHJOESWLDATPL-DYESRHJHSA-N
SMILES:
OC[C@@H]1NC(=O)[C@@H](C(C)C)N(c2c3c(C1)cn(c3ccc2)CC=C(C)C)C
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
369.242g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
369.509g/mol
Monoisotopic Mass:
369.242g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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