benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate

C29H42N2O3 — CID 70269255

IUPACbenzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate
SMILESCC(CNC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H42N2O3/c1-19(17-30-27(33)34-18-20-7-5-4-6-8-20)22-10-11-23-21-9-12-25-29(3,16-14-26(32)31-25)24(21)13-15-28(22,23)2/h4-8,19,21-25H,9-18H2,1-3H3,(H,30,33)(H,31,32)/t19?,21-,22+,23-,24-,25?,28+,29+/m0/s1
InChIKeyVHTYNJASUUWCOW-ZQNCZITOSA-N
MW466.67 g/mol
LogP5.69
Rot. Bonds5

About benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate

benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate (PubChem CID 70269255) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate
PubChem CID70269255
Molecular FormulaC29H42N2O3
Molecular Weight466.67 g/mol
Exact Mass466.32
IUPAC Namebenzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate
SMILESCC(CNC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H42N2O3/c1-19(17-30-27(33)34-18-20-7-5-4-6-8-20)22-10-11-23-21-9-12-25-29(3,16-14-26(32)31-25)24(21)13-15-28(22,23)2/h4-8,19,21-25H,9-18H2,1-3H3,(H,30,33)(H,31,32)/t19?,21-,22+,23-,24-,25?,28+,29+/m0/s1
InChIKeyVHTYNJASUUWCOW-ZQNCZITOSA-N
XLogP5.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate with MolForge

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Related Compounds

methyl (2S)-2-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-3-phenylpropanoate
CID 10994470
1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 21470059
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(1-aminoethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 22871984
2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propanoate
CID 175683361
1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]ethyl 2,2-dimethylpropanoate
CID 22870632
1-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]ethyl 2,2-dimethylpropanoate
CID 70181114
phenyl (1R,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 71502706
(1R,3aS,3bS,9aR,9bS,11aR)-1-[1-(2-methoxyphenyl)butan-2-yl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67619288
benzyl N-[[4-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]phenyl]methyl]carbamate
CID 70210845
2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]oxy]acetic acid
CID 86751697
[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] hydrogen carbonate
CID 69022399
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2-aminobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 57245814

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate (CID 70269255) is benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate is CC(CNC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate?
The InChIKey is VHTYNJASUUWCOW-ZQNCZITOSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-19(17-30-27(33)34-18-20-7-5-4-6-8-20)22-10-11-23-21-9-12-25-29(3,16-14-26(32)31-25)24(21)13-15-28(22,23)2/h4-8,19,21-25H,9-18H2,1-3H3,(H,30,33)(H,31,32)/t19?,21-,22+,23-,24-,25?,28+,29+/m0/s1.
What are the key properties of benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate?
benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate has a molecular weight of 466.67 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propyl]carbamate is sourced from PubChem (CID 70269255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).