2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide

C28H35ClN4O2 — CID 68872666

IUPAC2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide
SMILESCN1C(=O)CC[C@@]2(C)C1=C(Cl)C[C@H]1[C@@H]3CC[C@H](CC(=O)Nc4nc5ccccc5[nH]4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C28H35ClN4O2/c1-27-12-10-19-17(15-20(29)25-28(19,2)13-11-24(35)33(25)3)18(27)9-8-16(27)14-23(34)32-26-30-21-6-4-5-7-22(21)31-26/h4-7,16-19H,8-15H2,1-3H3,(H2,30,31,32,34)/t16-,17+,18+,19+,27-,28-/m1/s1
InChIKeyDLCUJOHMQDSKAO-NYUGLZTFSA-N
MW495.07 g/mol
LogP6.06
Rot. Bonds3

About 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide

2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide (PubChem CID 68872666) has the molecular formula C28H35ClN4O2 and a molecular weight of 495.07 g/mol. Its IUPAC name is 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide
PubChem CID68872666
Molecular FormulaC28H35ClN4O2
Molecular Weight495.07 g/mol
Exact Mass494.24
IUPAC Name2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide
SMILESCN1C(=O)CC[C@@]2(C)C1=C(Cl)C[C@H]1[C@@H]3CC[C@H](CC(=O)Nc4nc5ccccc5[nH]4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C28H35ClN4O2/c1-27-12-10-19-17(15-20(29)25-28(19,2)13-11-24(35)33(25)3)18(27)9-8-16(27)14-23(34)32-26-30-21-6-4-5-7-22(21)31-26/h4-7,16-19H,8-15H2,1-3H3,(H2,30,31,32,34)/t16-,17+,18+,19+,27-,28-/m1/s1
InChIKeyDLCUJOHMQDSKAO-NYUGLZTFSA-N
XLogP6.06
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.07
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide with MolForge

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Related Compounds

2-[(1R,3aS,3bS,9aR,9bS,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(6-amino-2-pyridinyl)acetamide
CID 68873940
2-[(1R,3aS,3bS,9aR,9bS,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(6-ethyl-2-pyridinyl)acetamide
CID 68876996
2-(5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl)-N-(5-fluoro-2-pyridinyl)acetamide
CID 71101089
2-(5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl)-N-(2-methyl-4-pyridinyl)acetamide
CID 71101111
2-[(1R,9aR,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-N-(6-methyl-2-pyridinyl)acetamide
CID 59728846
(1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-N-(2-methylphenyl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69051658
2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetic acid
CID 68874267
N-(1H-benzimidazol-2-yl)-2-piperidin-4-ylacetamide
CID 119669181
(3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 90986525
(3aS,3bS,9aR,9bR,11aS)-N-(5-fluoro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69053337
N-(1H-benzimidazol-2-yl)-2-[[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]methyl-methylamino]acetamide
CID 95229635
(1S,3aS,3bS,9aR,9bS,11aS)-N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69054244

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide?
The IUPAC name of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide (CID 68872666) is 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide.
What is the SMILES notation for 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide?
The canonical SMILES for 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide is CN1C(=O)CC[C@@]2(C)C1=C(Cl)C[C@H]1[C@@H]3CC[C@H](CC(=O)Nc4nc5ccccc5[nH]4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide?
The InChIKey is DLCUJOHMQDSKAO-NYUGLZTFSA-N. The full InChI is InChI=1S/C28H35ClN4O2/c1-27-12-10-19-17(15-20(29)25-28(19,2)13-11-24(35)33(25)3)18(27)9-8-16(27)14-23(34)32-26-30-21-6-4-5-7-22(21)31-26/h4-7,16-19H,8-15H2,1-3H3,(H2,30,31,32,34)/t16-,17+,18+,19+,27-,28-/m1/s1.
What are the key properties of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide?
2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide has a molecular weight of 495.07 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide is sourced from PubChem (CID 68872666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).