(3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one

C25H31N3O2 — CID 95811633

IUPAC(3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)C2CCCCC2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O
InChIInChI=1S/C25H31N3O2/c1-2-27-16-17-28(24(29)20-8-4-3-5-9-20)23(25(27)30)18-21-10-6-7-11-22(21)19-12-14-26-15-13-19/h6-7,10-15,20,23H,2-5,8-9,16-18H2,1H3/t23-/m0/s1
InChIKeyZQQVOWCGZDJRON-QHCPKHFHSA-N
MW405.54 g/mol
LogP3.93
Rot. Bonds5

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

(3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 95811633) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID95811633
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)C2CCCCC2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O
InChIInChI=1S/C25H31N3O2/c1-2-27-16-17-28(24(29)20-8-4-3-5-9-20)23(25(27)30)18-21-10-6-7-11-22(21)19-12-14-26-15-13-19/h6-7,10-15,20,23H,2-5,8-9,16-18H2,1H3/t23-/m0/s1
InChIKeyZQQVOWCGZDJRON-QHCPKHFHSA-N
XLogP3.93
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 95811633) is (3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one is CCN1CCN(C(=O)C2CCCCC2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O.
What is the InChIKey of (3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is ZQQVOWCGZDJRON-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-2-27-16-17-28(24(29)20-8-4-3-5-9-20)23(25(27)30)18-21-10-6-7-11-22(21)19-12-14-26-15-13-19/h6-7,10-15,20,23H,2-5,8-9,16-18H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
(3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 405.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95811633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).