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]-N-(5-bromo-2-pyridinyl)acetamide

C25H32BrN3O2 — CID 68668755

IUPAC2-[(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]-N-(5-bromo-2-pyridinyl)acetamide
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC(=O)Nc3ccc(Br)cn3)CC[C@@H]12
InChIInChI=1S/C25H32BrN3O2/c1-24-11-9-19-17(5-7-20-25(19,2)12-10-22(30)28-20)18(24)6-3-15(24)13-23(31)29-21-8-4-16(26)14-27-21/h4,8,10,12,14-15,17-20H,3,5-7,9,11,13H2,1-2H3,(H,28,30)(H,27,29,31)/t15-,17+,18+,19+,20-,24-,25-/m1/s1
InChIKeyILEWNMBIOFWNMA-FCHLCDNMSA-N
MW486.45 g/mol
LogP5.09
Rot. Bonds3

About 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]-N-(5-bromo-2-pyridinyl)acetamide

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]-N-(5-bromo-2-pyridinyl)acetamide (PubChem CID 68668755) has the molecular formula C25H32BrN3O2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 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]-N-(5-bromo-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(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]-N-(5-bromo-2-pyridinyl)acetamide
PubChem CID68668755
Molecular FormulaC25H32BrN3O2
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name2-[(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]-N-(5-bromo-2-pyridinyl)acetamide
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC(=O)Nc3ccc(Br)cn3)CC[C@@H]12
InChIInChI=1S/C25H32BrN3O2/c1-24-11-9-19-17(5-7-20-25(19,2)12-10-22(30)28-20)18(24)6-3-15(24)13-23(31)29-21-8-4-16(26)14-27-21/h4,8,10,12,14-15,17-20H,3,5-7,9,11,13H2,1-2H3,(H,28,30)(H,27,29,31)/t15-,17+,18+,19+,20-,24-,25-/m1/s1
InChIKeyILEWNMBIOFWNMA-FCHLCDNMSA-N
XLogP5.09
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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]-N-(5-bromo-2-pyridinyl)acetamide with MolForge

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Related Compounds

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]-N-(5-pyrimidin-2-yl-2-pyridinyl)acetamide
CID 68669662
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
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
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
(1R,9aR,11aR)-1-(2-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 168911784
3-[(1R,3aS,3bS,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]propanoic acid
CID 67676487
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 11002070
(1S,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70291177
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 66800691
ethane;methane;methyl 9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 143046977
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbaldehyde
CID 22860440
2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide
CID 11363271

Frequently Asked Questions

What is the IUPAC name of 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]-N-(5-bromo-2-pyridinyl)acetamide?
The IUPAC name of 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]-N-(5-bromo-2-pyridinyl)acetamide (CID 68668755) is 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]-N-(5-bromo-2-pyridinyl)acetamide.
What is the SMILES notation for 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]-N-(5-bromo-2-pyridinyl)acetamide?
The canonical SMILES for 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]-N-(5-bromo-2-pyridinyl)acetamide is C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC(=O)Nc3ccc(Br)cn3)CC[C@@H]12.
What is the InChIKey of 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]-N-(5-bromo-2-pyridinyl)acetamide?
The InChIKey is ILEWNMBIOFWNMA-FCHLCDNMSA-N. The full InChI is InChI=1S/C25H32BrN3O2/c1-24-11-9-19-17(5-7-20-25(19,2)12-10-22(30)28-20)18(24)6-3-15(24)13-23(31)29-21-8-4-16(26)14-27-21/h4,8,10,12,14-15,17-20H,3,5-7,9,11,13H2,1-2H3,(H,28,30)(H,27,29,31)/t15-,17+,18+,19+,20-,24-,25-/m1/s1.
What are the key properties of 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]-N-(5-bromo-2-pyridinyl)acetamide?
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]-N-(5-bromo-2-pyridinyl)acetamide has a molecular weight of 486.45 g/mol, XLogP of 5.09, 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,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]-N-(5-bromo-2-pyridinyl)acetamide is sourced from PubChem (CID 68668755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).