tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate

C29H44N2O4 — CID 10311077

IUPACtert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)C(=C5CCN(C(=O)OC(C)(C)C)CC5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C29H44N2O4/c1-27(2,3)35-26(34)31-15-11-18(12-16-31)20-17-22-19-7-8-23-28(4,14-10-24(32)30(23)6)21(19)9-13-29(22,5)25(20)33/h10,14,19,21-23,25,33H,7-9,11-13,15-17H2,1-6H3/t19-,21+,22+,23-,25+,28-,29+/m1/s1
InChIKeyPNSHWPVUGSZAJK-UXSWXVOHSA-N
MW484.68 g/mol
LogP4.92
Rot. Bonds

About tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate

tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate (PubChem CID 10311077) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate
PubChem CID10311077
Molecular FormulaC29H44N2O4
Molecular Weight484.68 g/mol
Exact Mass484.33
IUPAC Nametert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)C(=C5CCN(C(=O)OC(C)(C)C)CC5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C29H44N2O4/c1-27(2,3)35-26(34)31-15-11-18(12-16-31)20-17-22-19-7-8-23-28(4,14-10-24(32)30(23)6)21(19)9-13-29(22,5)25(20)33/h10,14,19,21-23,25,33H,7-9,11-13,15-17H2,1-6H3/t19-,21+,22+,23-,25+,28-,29+/m1/s1
InChIKeyPNSHWPVUGSZAJK-UXSWXVOHSA-N
XLogP4.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 68983889
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 68980352
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-methylbutanoyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 118718208
2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]-3-hydroxypropanamide
CID 11293371
N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide
CID 57101870
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-N-(2-methylpropyl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57033704
(2-fluorophenyl) N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]carbamate
CID 59691366
N-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 22873548
(3aS,3bS,9aR,9bR,11aS)-N-[(3,4-difluorophenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69355132
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-pyridin-3-yl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 11531600
2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,6-diamino-3-pyridinyl)acetamide
CID 68669359
2-(6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl)-2-fluoro-N-[(3-fluoro-2-pyridinyl)methyl]acetamide
CID 76557999

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate (CID 10311077) is tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)C(=C5CCN(C(=O)OC(C)(C)C)CC5)C[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate?
The InChIKey is PNSHWPVUGSZAJK-UXSWXVOHSA-N. The full InChI is InChI=1S/C29H44N2O4/c1-27(2,3)35-26(34)31-15-11-18(12-16-31)20-17-22-19-7-8-23-28(4,14-10-24(32)30(23)6)21(19)9-13-29(22,5)25(20)33/h10,14,19,21-23,25,33H,7-9,11-13,15-17H2,1-6H3/t19-,21+,22+,23-,25+,28-,29+/m1/s1.
What are the key properties of tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate?
tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate has a molecular weight of 484.68 g/mol, XLogP of 4.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 10311077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).