2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

C17H25N3O — CID 134789326

IUPAC2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESCc1cc(CN2CCC3CC(=O)NCCC3C2)cc(C)n1
InChIInChI=1S/C17H25N3O/c1-12-7-14(8-13(2)19-12)10-20-6-4-15-9-17(21)18-5-3-16(15)11-20/h7-8,15-16H,3-6,9-11H2,1-2H3,(H,18,21)
InChIKeyKTUOXSZRLICCKA-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.05
Rot. Bonds2

About 2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (PubChem CID 134789326) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
PubChem CID134789326
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESCc1cc(CN2CCC3CC(=O)NCCC3C2)cc(C)n1
InChIInChI=1S/C17H25N3O/c1-12-7-14(8-13(2)19-12)10-20-6-4-15-9-17(21)18-5-3-16(15)11-20/h7-8,15-16H,3-6,9-11H2,1-2H3,(H,18,21)
InChIKeyKTUOXSZRLICCKA-UHFFFAOYSA-N
XLogP2.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The IUPAC name of 2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (CID 134789326) is 2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.
What is the SMILES notation for 2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The canonical SMILES for 2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is Cc1cc(CN2CCC3CC(=O)NCCC3C2)cc(C)n1.
What is the InChIKey of 2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The InChIKey is KTUOXSZRLICCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12-7-14(8-13(2)19-12)10-20-6-4-15-9-17(21)18-5-3-16(15)11-20/h7-8,15-16H,3-6,9-11H2,1-2H3,(H,18,21).
What are the key properties of 2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one has a molecular weight of 287.41 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 134789326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).