3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one

C18H27N3O2 — CID 56875245

IUPAC3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
SMILESCCc1c(C)cc(C(=O)N2CCCN3CCC[C@H]3C2)c(=O)n1C
InChIInChI=1S/C18H27N3O2/c1-4-16-13(2)11-15(17(22)19(16)3)18(23)21-10-6-9-20-8-5-7-14(20)12-21/h11,14H,4-10,12H2,1-3H3/t14-/m0/s1
InChIKeyKQFNPWZDXBZJNH-AWEZNQCLSA-N
MW317.43 g/mol
LogP1.57
Rot. Bonds2

About 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one

3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one (PubChem CID 56875245) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one.

Molecular Properties

Compound Name3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
PubChem CID56875245
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
SMILESCCc1c(C)cc(C(=O)N2CCCN3CCC[C@H]3C2)c(=O)n1C
InChIInChI=1S/C18H27N3O2/c1-4-16-13(2)11-15(17(22)19(16)3)18(23)21-10-6-9-20-8-5-7-14(20)12-21/h11,14H,4-10,12H2,1-3H3/t14-/m0/s1
InChIKeyKQFNPWZDXBZJNH-AWEZNQCLSA-N
XLogP1.57
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-{[(3S)-3-(dimethylamino)azepan-1-yl]carbonyl}-6-isopropyl-1-methylpyridin-2(1H)-one
CID 70777443
1-{3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one
CID 56865040
3-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-1-ethyl-4,6-dimethyl-2(1H)-pyridinone
CID 70788055
3-{[4-(dimethylamino)-1-azepanyl]carbonyl}-6-ethyl-1,5-dimethyl-2(1H)-pyridinone
CID 56897965
3-[(4S)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
CID 95722721
3-[(4R)-4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
CID 95722722
3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-6-isopropyl-2-pyridinol
CID 145937013

Frequently Asked Questions

What is the IUPAC name of 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one?
The IUPAC name of 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one (CID 56875245) is 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one.
What is the SMILES notation for 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one?
The canonical SMILES for 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one is CCc1c(C)cc(C(=O)N2CCCN3CCC[C@H]3C2)c(=O)n1C.
What is the InChIKey of 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one?
The InChIKey is KQFNPWZDXBZJNH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-16-13(2)11-15(17(22)19(16)3)18(23)21-10-6-9-20-8-5-7-14(20)12-21/h11,14H,4-10,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one?
3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one has a molecular weight of 317.43 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one is sourced from PubChem (CID 56875245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).