N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide

C25H42N2O2S — CID 22873585

IUPACN-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(NC(=O)CSC(C)(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C25H42N2O2S/c1-23(2,3)30-15-21(28)26-19-9-8-17-16-7-10-20-25(5,14-12-22(29)27(20)6)18(16)11-13-24(17,19)4/h16-20H,7-15H2,1-6H3,(H,26,28)/t16-,17-,18-,19?,20+,24-,25+/m0/s1
InChIKeyNOOLXZKMRIWRFU-SLEDKXGASA-N
MW434.69 g/mol
LogP4.87
Rot. Bonds3

About N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide

N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide (PubChem CID 22873585) has the molecular formula C25H42N2O2S and a molecular weight of 434.69 g/mol. Its IUPAC name is N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide
PubChem CID22873585
Molecular FormulaC25H42N2O2S
Molecular Weight434.69 g/mol
Exact Mass434.30
IUPAC NameN-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(NC(=O)CSC(C)(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C25H42N2O2S/c1-23(2,3)30-15-21(28)26-19-9-8-17-16-7-10-20-25(5,14-12-22(29)27(20)6)18(16)11-13-24(17,19)4/h16-20H,7-15H2,1-6H3,(H,26,28)/t16-,17-,18-,19?,20+,24-,25+/m0/s1
InChIKeyNOOLXZKMRIWRFU-SLEDKXGASA-N
XLogP4.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.69
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide with MolForge

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Related Compounds

1-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-tert-butylurea
CID 57221987
methyl 5-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]amino]-2,2-dimethyl-5-oxopentanoate
CID 67723820
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]thiophene-2-carboxamide
CID 67721745
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2,3-difluorobenzamide
CID 57276679
(3aS,3bS,9aR,9bR,11aS)-1-[(1-fluorocyclopropyl)amino]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 70170236
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-(2-nitrophenoxy)butanamide
CID 67724086
(9aR,11aR)-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 71056442
(3aS,3bS,9aR,9bR,11aS)-N-(2-cyanopropan-2-yl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67703305
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57178579
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-propan-2-yl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 118718167
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-phenyl-2-thiophen-3-ylacetamide
CID 57209508
2-[[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]-N-tert-butylacetamide
CID 67726936

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide?
The IUPAC name of N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide (CID 22873585) is N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide.
What is the SMILES notation for N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide?
The canonical SMILES for N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide is CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(NC(=O)CSC(C)(C)C)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide?
The InChIKey is NOOLXZKMRIWRFU-SLEDKXGASA-N. The full InChI is InChI=1S/C25H42N2O2S/c1-23(2,3)30-15-21(28)26-19-9-8-17-16-7-10-20-25(5,14-12-22(29)27(20)6)18(16)11-13-24(17,19)4/h16-20H,7-15H2,1-6H3,(H,26,28)/t16-,17-,18-,19?,20+,24-,25+/m0/s1.
What are the key properties of N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide?
N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide has a molecular weight of 434.69 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-tert-butylsulfanylacetamide is sourced from PubChem (CID 22873585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).