[(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone

C17H25N3O — CID 110141861

IUPAC[(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone
SMILESCN1CCC[C@@]2(C)[C@@H]1CCCCN2C(=O)c1ccccn1
InChIInChI=1S/C17H25N3O/c1-17-10-7-12-19(2)15(17)9-4-6-13-20(17)16(21)14-8-3-5-11-18-14/h3,5,8,11,15H,4,6-7,9-10,12-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyLTGPTOOOZLNDEM-RDJZCZTQSA-N
MW287.41 g/mol
LogP2.56
Rot. Bonds1

About [(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone

[(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone (PubChem CID 110141861) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is [(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone
PubChem CID110141861
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name[(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone
SMILESCN1CCC[C@@]2(C)[C@@H]1CCCCN2C(=O)c1ccccn1
InChIInChI=1S/C17H25N3O/c1-17-10-7-12-19(2)15(17)9-4-6-13-20(17)16(21)14-8-3-5-11-18-14/h3,5,8,11,15H,4,6-7,9-10,12-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyLTGPTOOOZLNDEM-RDJZCZTQSA-N
XLogP2.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[(4aS,8aS)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 110138821
N-methyl-2-pyrazin-2-yl-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide
CID 118740311
(2S)-N-methyl-2-pyrazin-2-yl-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide
CID 125006023
ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
CID 132523842
[(1S,4R,9S,10S)-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-pyridin-2-ylmethanone
CID 110140579
[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-2-ylmethanone
CID 92608248
1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110132125
1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110138783
[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone
CID 92608744
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64559743
[2-(2-chloroethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 55187043
N-(1-methylcyclobutyl)pyridine-2-carboxamide
CID 175814951

Frequently Asked Questions

What is the IUPAC name of [(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone (CID 110141861) is [(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone is CN1CCC[C@@]2(C)[C@@H]1CCCCN2C(=O)c1ccccn1.
What is the InChIKey of [(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone?
The InChIKey is LTGPTOOOZLNDEM-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17-10-7-12-19(2)15(17)9-4-6-13-20(17)16(21)14-8-3-5-11-18-14/h3,5,8,11,15H,4,6-7,9-10,12-13H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of [(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone?
[(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone has a molecular weight of 287.41 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9aS)-1,4a-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 110141861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).