10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one

C25H32N2O — CID 77405375

IUPAC10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
SMILESCc1cncc(C2=CCC3C4CCC5=CC(=O)NCCC5(C)C4CCC23C)c1
InChIInChI=1S/C25H32N2O/c1-16-12-17(15-26-14-16)20-6-7-21-19-5-4-18-13-23(28)27-11-10-24(18,2)22(19)8-9-25(20,21)3/h6,12-15,19,21-22H,4-5,7-11H2,1-3H3,(H,27,28)
InChIKeyTYQZGFSVVCHLDM-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.07
Rot. Bonds1

About 10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one

10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one (PubChem CID 77405375) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one.

Molecular Properties

Compound Name10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
PubChem CID77405375
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one
SMILESCc1cncc(C2=CCC3C4CCC5=CC(=O)NCCC5(C)C4CCC23C)c1
InChIInChI=1S/C25H32N2O/c1-16-12-17(15-26-14-16)20-6-7-21-19-5-4-18-13-23(28)27-11-10-24(18,2)22(19)8-9-25(20,21)3/h6,12-15,19,21-22H,4-5,7-11H2,1-3H3,(H,27,28)
InChIKeyTYQZGFSVVCHLDM-UHFFFAOYSA-N
XLogP5.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one with MolForge

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Related Compounds

4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial
CID 123429556
1,3a,5a-trimethyl-6-(5-methyl-3-pyridinyl)-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one
CID 77405470
2,16-dimethyl-15-(5-methyl-3-pyridinyl)-5-oxa-7-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 123238411
N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 162172489
N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide
CID 77405395
(3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
CID 46203343
(1S,2R,11S,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53312007
(3aS,3bS,10aR,10bS,12aS)-6,10a,12a-trimethyl-1-(5-methyl-3-pyridinyl)-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one;(3aS,3bS,10aR,10bS,12aS)-6,10a,12a-trimethyl-1-pyridin-3-yl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one;(3aS,3bS,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one
CID 159880389
10a-methyl-1-pyridin-3-yl-3b,4,5,8,9,10,10b,11,12,12a-decahydroindeno[4,5-i][3]benzazepin-7-one
CID 123925974
3-fluoro-5-(3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridine
CID 77405721
9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]chromen-7-one
CID 76732019
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,3-oxazol-4-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 10427203

Frequently Asked Questions

What is the IUPAC name of 10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one?
The IUPAC name of 10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one (CID 77405375) is 10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one.
What is the SMILES notation for 10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one?
The canonical SMILES for 10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one is Cc1cncc(C2=CCC3C4CCC5=CC(=O)NCCC5(C)C4CCC23C)c1.
What is the InChIKey of 10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one?
The InChIKey is TYQZGFSVVCHLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c1-16-12-17(15-26-14-16)20-6-7-21-19-5-4-18-13-23(28)27-11-10-24(18,2)22(19)8-9-25(20,21)3/h6,12-15,19,21-22H,4-5,7-11H2,1-3H3,(H,27,28).
What are the key properties of 10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one?
10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one has a molecular weight of 376.54 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-7-one is sourced from PubChem (CID 77405375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).