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

C27H44N2O4 — CID 67723820

IUPACmethyl 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
SMILESCOC(=O)C(C)(C)CCC(=O)NC1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C27H44N2O4/c1-25(2,24(32)33-6)14-12-22(30)28-20-9-8-18-17-7-10-21-27(4,16-13-23(31)29(21)5)19(17)11-15-26(18,20)3/h17-21H,7-16H2,1-6H3,(H,28,30)/t17-,18-,19+,20?,21?,26-,27+/m0/s1
InChIKeyJFTHXTJGJQPCRM-NMGNMQOWSA-N
MW460.66 g/mol
LogP4.31
Rot. Bonds5

About 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

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 (PubChem CID 67723820) has the molecular formula C27H44N2O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID67723820
Molecular FormulaC27H44N2O4
Molecular Weight460.66 g/mol
Exact Mass460.33
IUPAC Namemethyl 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
SMILESCOC(=O)C(C)(C)CCC(=O)NC1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C27H44N2O4/c1-25(2,24(32)33-6)14-12-22(30)28-20-9-8-18-17-7-10-21-27(4,16-13-23(31)29(21)5)19(17)11-15-26(18,20)3/h17-21H,7-16H2,1-6H3,(H,28,30)/t17-,18-,19+,20?,21?,26-,27+/m0/s1
InChIKeyJFTHXTJGJQPCRM-NMGNMQOWSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-N-octyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 118718162
17-N,N-Diisopropylcarbamoyl-4-azaandrostan-3-one
CID 146061
N-[(1S,5aR,9aR,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]-N-methylformamide
CID 44271147
(1S,5aR,9aR,11aS)-9a,11a-dimethyl-7-oxo-N,N-di(propan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 44292760
(1S,3aS,3bS,9aR,9bS,11aS)-N-ethyl-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 118718168
(1S,3aS,3bS,9aR,9bS,11aS)-N,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 118718169
methyl (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]quinoline-1-carboxylate
CID 118718174
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-pentyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 118718176
N-(1,4a,6a-Trimethyl-2-oxo-hexadecahydro-indeno[5,4-f]quinolin-7-yl)-acetamide
CID 118718186
(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N,N-di(propan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 118718191
(1S,3aS,3bS,5aS,9aR,9bS,11aS)-N,N-diethyl-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-carboxamide
CID 118718223
N-[(1R,3aS,3bS,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]acetamide
CID 118718306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C)(C)CCC(=O)NC1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is JFTHXTJGJQPCRM-NMGNMQOWSA-N. The full InChI is InChI=1S/C27H44N2O4/c1-25(2,24(32)33-6)14-12-22(30)28-20-9-8-18-17-7-10-21-27(4,16-13-23(31)29(21)5)19(17)11-15-26(18,20)3/h17-21H,7-16H2,1-6H3,(H,28,30)/t17-,18-,19+,20?,21?,26-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.66 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67723820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).