1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone

C18H28N4O — CID 97024454

IUPAC1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CN(CCc3ccccn3)C[C@@H]2C)CC1
InChIInChI=1S/C18H28N4O/c1-15-13-20(8-6-17-5-3-4-7-19-17)14-18(15)22-11-9-21(10-12-22)16(2)23/h3-5,7,15,18H,6,8-14H2,1-2H3/t15-,18-/m0/s1
InChIKeyZYHZPZVAQRCULT-YJBOKZPZSA-N
MW316.45 g/mol
LogP1.11
Rot. Bonds4

About 1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 97024454) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID97024454
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CN(CCc3ccccn3)C[C@@H]2C)CC1
InChIInChI=1S/C18H28N4O/c1-15-13-20(8-6-17-5-3-4-7-19-17)14-18(15)22-11-9-21(10-12-22)16(2)23/h3-5,7,15,18H,6,8-14H2,1-2H3/t15-,18-/m0/s1
InChIKeyZYHZPZVAQRCULT-YJBOKZPZSA-N
XLogP1.11
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3S,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100870915
1-[4-[(3R,4R)-4-methyl-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 98775110
1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 98775174
8-methyl-2-(3-pyridin-2-ylpropanoyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50961999
1-[4-[(3S,4S)-4-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 100870928
4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-amine
CID 103576660
1-[4-[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 97024455
(6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 92620963
1-(2-pyridin-2-ylethyl)piperidine-3,4,5-triol
CID 157038979
1-[(2R)-2-[(2S)-1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95613097
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
tert-butyl N-methyl-N-[1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]carbamate
CID 71977139

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 97024454) is 1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@H]2CN(CCc3ccccn3)C[C@@H]2C)CC1.
What is the InChIKey of 1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is ZYHZPZVAQRCULT-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H28N4O/c1-15-13-20(8-6-17-5-3-4-7-19-17)14-18(15)22-11-9-21(10-12-22)16(2)23/h3-5,7,15,18H,6,8-14H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of 1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 316.45 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 97024454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).