ethyl 6-[[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]pyridine-3-carboxylate

C28H37N3O4 — CID 68669377

IUPACethyl 6-[[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]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(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)nc1
InChIInChI=1S/C28H37N3O4/c1-4-35-26(34)17-5-10-23(29-16-17)31-25(33)15-18-6-8-20-19-7-9-22-28(3,14-12-24(32)30-22)21(19)11-13-27(18,20)2/h5,10,12,14,16,18-22H,4,6-9,11,13,15H2,1-3H3,(H,30,32)(H,29,31,33)/t18-,19+,20+,21+,22-,27-,28-/m1/s1
InChIKeyZEKMKXYUSLSDFA-DBAMYQSNSA-N
MW479.62 g/mol
LogP4.50
Rot. Bonds5

About ethyl 6-[[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]pyridine-3-carboxylate

ethyl 6-[[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]pyridine-3-carboxylate (PubChem CID 68669377) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is ethyl 6-[[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]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[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]pyridine-3-carboxylate
PubChem CID68669377
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Nameethyl 6-[[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]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(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)nc1
InChIInChI=1S/C28H37N3O4/c1-4-35-26(34)17-5-10-23(29-16-17)31-25(33)15-18-6-8-20-19-7-9-22-28(3,14-12-24(32)30-22)21(19)11-13-27(18,20)2/h5,10,12,14,16,18-22H,4,6-9,11,13,15H2,1-3H3,(H,30,32)(H,29,31,33)/t18-,19+,20+,21+,22-,27-,28-/m1/s1
InChIKeyZEKMKXYUSLSDFA-DBAMYQSNSA-N
XLogP4.50
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[[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]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[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]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[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]pyridine-3-carboxylate (CID 68669377) is ethyl 6-[[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]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[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]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[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]pyridine-3-carboxylate is CCOC(=O)c1ccc(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)nc1.
What is the InChIKey of ethyl 6-[[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]pyridine-3-carboxylate?
The InChIKey is ZEKMKXYUSLSDFA-DBAMYQSNSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-4-35-26(34)17-5-10-23(29-16-17)31-25(33)15-18-6-8-20-19-7-9-22-28(3,14-12-24(32)30-22)21(19)11-13-27(18,20)2/h5,10,12,14,16,18-22H,4,6-9,11,13,15H2,1-3H3,(H,30,32)(H,29,31,33)/t18-,19+,20+,21+,22-,27-,28-/m1/s1.
What are the key properties of ethyl 6-[[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]pyridine-3-carboxylate?
ethyl 6-[[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]pyridine-3-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[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]pyridine-3-carboxylate is sourced from PubChem (CID 68669377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).