1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone

C18H25N3O2 — CID 110124495

IUPAC1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2[C@@H](CCCCN2C(=O)c2cccc(C)n2)C1
InChIInChI=1S/C18H25N3O2/c1-13-6-5-8-16(19-13)18(23)21-10-4-3-7-15-12-20(14(2)22)11-9-17(15)21/h5-6,8,15,17H,3-4,7,9-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyPFBJDMVZPOOXCS-DOTOQJQBSA-N
MW315.42 g/mol
LogP2.25
Rot. Bonds1

About 1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone

1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone (PubChem CID 110124495) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone
PubChem CID110124495
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2[C@@H](CCCCN2C(=O)c2cccc(C)n2)C1
InChIInChI=1S/C18H25N3O2/c1-13-6-5-8-16(19-13)18(23)21-10-4-3-7-15-12-20(14(2)22)11-9-17(15)21/h5-6,8,15,17H,3-4,7,9-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyPFBJDMVZPOOXCS-DOTOQJQBSA-N
XLogP2.25
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone with MolForge

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Related Compounds

1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone
CID 110124498
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(4-methylphenyl)-2-pyridinyl]methanone
CID 58210713
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(6-fluoro-2-pyridinyl)methanone
CID 113323386
1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-5-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 110156162
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 43594569
(3-chloropyrrolidin-1-yl)-(6-methyl-2-pyridinyl)methanone
CID 63394911
(3-hydroxypyrrolidin-1-yl)-(6-methyl-2-pyridinyl)methanone
CID 62917922
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
(2-cyclohexylpyrrolidin-1-yl)-(6-fluoro-2-pyridinyl)methanone
CID 115497518
(6-amino-2-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone;hydrochloride
CID 119999048
(1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
CID 110063379
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(2,6-difluorophenyl)-2-pyridinyl]methanone
CID 58210834

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone?
The IUPAC name of 1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone (CID 110124495) is 1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone.
What is the SMILES notation for 1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone?
The canonical SMILES for 1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone is CC(=O)N1CC[C@@H]2[C@@H](CCCCN2C(=O)c2cccc(C)n2)C1.
What is the InChIKey of 1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone?
The InChIKey is PFBJDMVZPOOXCS-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13-6-5-8-16(19-13)18(23)21-10-4-3-7-15-12-20(14(2)22)11-9-17(15)21/h5-6,8,15,17H,3-4,7,9-12H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone?
1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone has a molecular weight of 315.42 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone is sourced from PubChem (CID 110124495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).