(4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one

C23H30N6O2 — CID 51938437

IUPAC(4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C23H30N6O2/c30-22-15-18(16-29(22)19-7-3-1-4-8-19)23(31)27-13-11-26(12-14-27)17-21-25-24-20-9-5-2-6-10-28(20)21/h1,3-4,7-8,18H,2,5-6,9-17H2/t18-/m0/s1
InChIKeyXCRIEVUPSIUMTR-SFHVURJKSA-N
MW422.53 g/mol
LogP1.70
Rot. Bonds4

About (4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one

(4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 51938437) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID51938437
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name(4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C23H30N6O2/c30-22-15-18(16-29(22)19-7-3-1-4-8-19)23(31)27-13-11-26(12-14-27)17-21-25-24-20-9-5-2-6-10-28(20)21/h1,3-4,7-8,18H,2,5-6,9-17H2/t18-/m0/s1
InChIKeyXCRIEVUPSIUMTR-SFHVURJKSA-N
XLogP1.70
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-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

(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29140001
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
(4S)-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 30857950
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 9388978
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154
naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 46449540
4-[4-(2,2-dimethylpropyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 110629361
(1,3-diphenylpyrazol-4-yl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 46691936
2-phenyl-2-phenylsulfanyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46534112
ethyl 4-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 7374839
3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 46524653
(4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29132030

Frequently Asked Questions

What is the IUPAC name of (4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 51938437) is (4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one is O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of (4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is XCRIEVUPSIUMTR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N6O2/c30-22-15-18(16-29(22)19-7-3-1-4-8-19)23(31)27-13-11-26(12-14-27)17-21-25-24-20-9-5-2-6-10-28(20)21/h1,3-4,7-8,18H,2,5-6,9-17H2/t18-/m0/s1.
What are the key properties of (4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
(4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 422.53 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 51938437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).