2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one

C17H26N4O2 — CID 110141038

IUPAC2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2CCC[C@]3(C)NCCCC[C@H]23)n1
InChIInChI=1S/C17H26N4O2/c1-13-7-8-15(22)21(19-13)12-16(23)20-11-5-9-17(2)14(20)6-3-4-10-18-17/h7-8,14,18H,3-6,9-12H2,1-2H3/t14-,17-/m0/s1
InChIKeyNKFMKPHYZVPWEA-YOEHRIQHSA-N
MW318.42 g/mol
LogP1.07
Rot. Bonds2

About 2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one

2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one (PubChem CID 110141038) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
PubChem CID110141038
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2CCC[C@]3(C)NCCCC[C@H]23)n1
InChIInChI=1S/C17H26N4O2/c1-13-7-8-15(22)21(19-13)12-16(23)20-11-5-9-17(2)14(20)6-3-4-10-18-17/h7-8,14,18H,3-6,9-12H2,1-2H3/t14-,17-/m0/s1
InChIKeyNKFMKPHYZVPWEA-YOEHRIQHSA-N
XLogP1.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one with MolForge

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Related Compounds

1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110133692
6-methyl-2-[2-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 95762482
6-methyl-2-[2-oxo-2-[(2R)-2-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]pyridazin-3-one
CID 125008421
ethyl 2-[1-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]piperidin-2-yl]acetate
CID 70731385
1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone
CID 110138296
6-methyl-2-[2-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 110103740
1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone
CID 110141356
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 111101960
2-[2-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 124997560
2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 126766696
2-[2-[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 110141043
6-methyl-2-[2-[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 95778986

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one (CID 110141038) is 2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(=O)N2CCC[C@]3(C)NCCCC[C@H]23)n1.
What is the InChIKey of 2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The InChIKey is NKFMKPHYZVPWEA-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-13-7-8-15(22)21(19-13)12-16(23)20-11-5-9-17(2)14(20)6-3-4-10-18-17/h7-8,14,18H,3-6,9-12H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of 2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one has a molecular weight of 318.42 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 110141038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).