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99414-60-5 | (2s,5s)-8-ethyl-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: 99414-60-5 Catalog No: AG0065HH MDL No:
Product Description
Catalog Number:
AG0065HH
Chemical Name:
(2s,5s)-8-ethyl-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:
99414-60-5
Molecular Formula:
C19H27N3O2
Molecular Weight:
329.4366
IUPAC Name:
(10S,13S)-3-ethyl-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/C19H27N3O2/c1-5-22-10-13-9-14(11-23)20-19(24)18(12(2)3)21(4)15-7-6-8-16(22)17(13)15/h6-8,10,12,14,18,23H,5,9,11H2,1-4H3,(H,20,24)/t14-,18-/m0/s1
InChI Key:
WWVPGVJISXENIZ-KSSFIOAISA-N
SMILES:
OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)cn(c3ccc2)CC)C
Properties
Complexity:
456
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
329.21g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
329.444g/mol
Monoisotopic Mass:
329.21g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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