1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C19H30N4O — CID 129490591

IUPAC1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN([C@@H]2CN([C@H](C)c3cccnc3)C[C@@H]2C)CC1
InChIInChI=1S/C19H30N4O/c1-15-13-23(16(2)18-6-4-7-20-12-18)14-19(15)22-9-5-8-21(10-11-22)17(3)24/h4,6-7,12,15-16,19H,5,8-11,13-14H2,1-3H3/t15-,16+,19+/m0/s1
InChIKeyFKQZHNQXWOQWSP-FRQCXROJSA-N
MW330.48 g/mol
LogP2.02
Rot. Bonds3

About 1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 129490591) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID129490591
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN([C@@H]2CN([C@H](C)c3cccnc3)C[C@@H]2C)CC1
InChIInChI=1S/C19H30N4O/c1-15-13-23(16(2)18-6-4-7-20-12-18)14-19(15)22-9-5-8-21(10-11-22)17(3)24/h4,6-7,12,15-16,19H,5,8-11,13-14H2,1-3H3/t15-,16+,19+/m0/s1
InChIKeyFKQZHNQXWOQWSP-FRQCXROJSA-N
XLogP2.02
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone 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

1-[4-[(3S,4S)-1-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129461650
1-[4-[(3S,4S)-1-[(1S)-1-(2-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837839
1-[4-[(3S,4R)-1-[(1S)-1-(2-fluorophenyl)ethyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129462079
4-methyl-1-(1-pyridin-3-ylethyl)pyrrolidin-3-amine
CID 103575296
1-[4-[(3S,4R)-4-methyl-1-[(1R)-1-phenylpropyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129461758
2-methyl-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]propan-1-one
CID 87038067
1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129461797
2-(1-pyridin-3-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79673428
[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081611
3-[(1R)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyridine
CID 95276591
1-[4-[[(1S)-1-pyridin-3-ylethyl]amino]piperidin-1-yl]ethanone
CID 78950814
1-(1-pyridin-3-ylethyl)piperidine-4-carboxylic acid
CID 4272805

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 129490591) is 1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN([C@@H]2CN([C@H](C)c3cccnc3)C[C@@H]2C)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is FKQZHNQXWOQWSP-FRQCXROJSA-N. The full InChI is InChI=1S/C19H30N4O/c1-15-13-23(16(2)18-6-4-7-20-12-18)14-19(15)22-9-5-8-21(10-11-22)17(3)24/h4,6-7,12,15-16,19H,5,8-11,13-14H2,1-3H3/t15-,16+,19+/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 330.48 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 129490591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).