(3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one

C24H29N3O2 — CID 95811815

IUPAC(3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCN1CCN(C(=O)C2CCC2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O
InChIInChI=1S/C24H29N3O2/c1-2-14-26-15-16-27(23(28)19-7-5-8-19)22(24(26)29)17-20-6-3-4-9-21(20)18-10-12-25-13-11-18/h3-4,6,9-13,19,22H,2,5,7-8,14-17H2,1H3/t22-/m0/s1
InChIKeyIPRQHUOCYOVFNQ-QFIPXVFZSA-N
MW391.52 g/mol
LogP3.54
Rot. Bonds6

About (3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one

(3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 95811815) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID95811815
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCN1CCN(C(=O)C2CCC2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O
InChIInChI=1S/C24H29N3O2/c1-2-14-26-15-16-27(23(28)19-7-5-8-19)22(24(26)29)17-20-6-3-4-9-21(20)18-10-12-25-13-11-18/h3-4,6,9-13,19,22H,2,5,7-8,14-17H2,1H3/t22-/m0/s1
InChIKeyIPRQHUOCYOVFNQ-QFIPXVFZSA-N
XLogP3.54
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 95811815) is (3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one is CCCN1CCN(C(=O)C2CCC2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O.
What is the InChIKey of (3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is IPRQHUOCYOVFNQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-14-26-15-16-27(23(28)19-7-5-8-19)22(24(26)29)17-20-6-3-4-9-21(20)18-10-12-25-13-11-18/h3-4,6,9-13,19,22H,2,5,7-8,14-17H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
(3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 391.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95811815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).