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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide

C31H45N5O3 — CID 68670655

IUPAC6-[[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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
SMILESCN(C)CCCNC(=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/C31H45N5O3/c1-30-14-12-24-22(8-10-25-31(24,2)15-13-27(37)34-25)23(30)9-7-21(30)18-28(38)35-26-11-6-20(19-33-26)29(39)32-16-5-17-36(3)4/h6,11,13,15,19,21-25H,5,7-10,12,14,16-18H2,1-4H3,(H,32,39)(H,34,37)(H,33,35,38)/t21-,22+,23+,24+,25-,30-,31-/m1/s1
InChIKeyFKVGFSCKFYWSNC-VQQCMJGISA-N
MW535.73 g/mol
LogP4.01
Rot. Bonds8

About 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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide

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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide (PubChem CID 68670655) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is 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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
PubChem CID68670655
Molecular FormulaC31H45N5O3
Molecular Weight535.73 g/mol
Exact Mass535.35
IUPAC Name6-[[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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
SMILESCN(C)CCCNC(=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/C31H45N5O3/c1-30-14-12-24-22(8-10-25-31(24,2)15-13-27(37)34-25)23(30)9-7-21(30)18-28(38)35-26-11-6-20(19-33-26)29(39)32-16-5-17-36(3)4/h6,11,13,15,19,21-25H,5,7-10,12,14,16-18H2,1-4H3,(H,32,39)(H,34,37)(H,33,35,38)/t21-,22+,23+,24+,25-,30-,31-/m1/s1
InChIKeyFKVGFSCKFYWSNC-VQQCMJGISA-N
XLogP4.01
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
The IUPAC name of 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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide (CID 68670655) is 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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
The canonical SMILES for 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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide is CN(C)CCCNC(=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 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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
The InChIKey is FKVGFSCKFYWSNC-VQQCMJGISA-N. The full InChI is InChI=1S/C31H45N5O3/c1-30-14-12-24-22(8-10-25-31(24,2)15-13-27(37)34-25)23(30)9-7-21(30)18-28(38)35-26-11-6-20(19-33-26)29(39)32-16-5-17-36(3)4/h6,11,13,15,19,21-25H,5,7-10,12,14,16-18H2,1-4H3,(H,32,39)(H,34,37)(H,33,35,38)/t21-,22+,23+,24+,25-,30-,31-/m1/s1.
What are the key properties of 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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide?
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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide has a molecular weight of 535.73 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 68670655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).