ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate

C27H38N4O4 — CID 68669344

IUPACethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)cn1C
InChIInChI=1S/C27H38N4O4/c1-5-35-25(34)24-30-21(15-31(24)4)29-23(33)14-16-6-8-18-17-7-9-20-27(3,13-11-22(32)28-20)19(17)10-12-26(16,18)2/h11,13,15-20H,5-10,12,14H2,1-4H3,(H,28,32)(H,29,33)/t16-,17+,18+,19+,20-,26-,27-/m1/s1
InChIKeyGADHNKJHQIEYBI-AASSIWGZSA-N
MW482.63 g/mol
LogP3.84
Rot. Bonds5

About ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate

ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate (PubChem CID 68669344) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate
PubChem CID68669344
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Nameethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)cn1C
InChIInChI=1S/C27H38N4O4/c1-5-35-25(34)24-30-21(15-31(24)4)29-23(33)14-16-6-8-18-17-7-9-20-27(3,13-11-22(32)28-20)19(17)10-12-26(16,18)2/h11,13,15-20H,5-10,12,14H2,1-4H3,(H,28,32)(H,29,33)/t16-,17+,18+,19+,20-,26-,27-/m1/s1
InChIKeyGADHNKJHQIEYBI-AASSIWGZSA-N
XLogP3.84
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate?
The IUPAC name of ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate (CID 68669344) is ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate is CCOC(=O)c1nc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)cn1C.
What is the InChIKey of ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate?
The InChIKey is GADHNKJHQIEYBI-AASSIWGZSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-5-35-25(34)24-30-21(15-31(24)4)29-23(33)14-16-6-8-18-17-7-9-20-27(3,13-11-22(32)28-20)19(17)10-12-26(16,18)2/h11,13,15-20H,5-10,12,14H2,1-4H3,(H,28,32)(H,29,33)/t16-,17+,18+,19+,20-,26-,27-/m1/s1.
What are the key properties of ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate?
ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 68669344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).