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99442-64-5 | (2s,5s)-8-butyl-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
CAS No: 99442-64-5 Catalog No: AG0065H5 MDL No:
Product Description
Catalog Number:
AG0065H5
Chemical Name:
(2s,5s)-8-butyl-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
CAS Number:
99442-64-5
Molecular Formula:
C21H31N3O2
Molecular Weight:
357.4897
IUPAC Name:
(10S,13S)-3-butyl-13-(hydroxymethyl)-9-methyl-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/C21H31N3O2/c1-5-6-10-24-12-15-11-16(13-25)22-21(26)20(14(2)3)23(4)17-8-7-9-18(24)19(15)17/h7-9,12,14,16,20,25H,5-6,10-11,13H2,1-4H3,(H,22,26)/t16-,20-/m0/s1
InChI Key:
HBJYMKZEYBFWQO-JXFKEZNVSA-N
SMILES:
CCCCn1cc2c3c1cccc3N(C)[C@H](C(=O)N[C@@H](C2)CO)C(C)C
Properties
Complexity:
484
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
357.242g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
357.498g/mol
Monoisotopic Mass:
357.242g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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