methyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate

C27H42N2O4 — CID 67875129

IUPACmethyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)NC1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H42N2O4/c1-25(2,16-24(32)33-6)15-22(30)28-20-9-8-18-17-7-10-21-27(4,14-12-23(31)29(21)5)19(17)11-13-26(18,20)3/h12,14,17-21H,7-11,13,15-16H2,1-6H3,(H,28,30)/t17-,18-,19-,20?,21+,26-,27+/m0/s1
InChIKeyMLBVBHSQVQMCOQ-BWWIDWTBSA-N
MW458.64 g/mol
LogP4.09
Rot. Bonds5

About methyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate

methyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate (PubChem CID 67875129) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is methyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate
PubChem CID67875129
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Namemethyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)NC1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H42N2O4/c1-25(2,16-24(32)33-6)15-22(30)28-20-9-8-18-17-7-10-21-27(4,14-12-23(31)29(21)5)19(17)11-13-26(18,20)3/h12,14,17-21H,7-11,13,15-16H2,1-6H3,(H,28,30)/t17-,18-,19-,20?,21+,26-,27+/m0/s1
InChIKeyMLBVBHSQVQMCOQ-BWWIDWTBSA-N
XLogP4.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of methyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate (CID 67875129) is methyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for methyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate is COC(=O)CC(C)(C)CC(=O)NC1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate?
The InChIKey is MLBVBHSQVQMCOQ-BWWIDWTBSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-25(2,16-24(32)33-6)15-22(30)28-20-9-8-18-17-7-10-21-27(4,14-12-23(31)29(21)5)19(17)11-13-26(18,20)3/h12,14,17-21H,7-11,13,15-16H2,1-6H3,(H,28,30)/t17-,18-,19-,20?,21+,26-,27+/m0/s1.
What are the key properties of methyl 5-[[(3aS,3bS,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]amino]-3,3-dimethyl-5-oxopentanoate?
methyl 5-[[(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]amino]-3,3-dimethyl-5-oxopentanoate has a molecular weight of 458.64 g/mol, XLogP of 4.09, 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,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]amino]-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 67875129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).