(3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

C25H27N3O3 — CID 95812166

IUPAC(3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCOc1ccc(OC)c(CN2CCNC(=O)[C@@H]2Cc2ccc(-c3cccnc3)cc2)c1
InChIInChI=1S/C25H27N3O3/c1-30-22-9-10-24(31-2)21(15-22)17-28-13-12-27-25(29)23(28)14-18-5-7-19(8-6-18)20-4-3-11-26-16-20/h3-11,15-16,23H,12-14,17H2,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeyPYWBEKDRNYERND-QHCPKHFHSA-N
MW417.51 g/mol
LogP3.31
Rot. Bonds7

About (3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

(3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 95812166) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID95812166
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCOc1ccc(OC)c(CN2CCNC(=O)[C@@H]2Cc2ccc(-c3cccnc3)cc2)c1
InChIInChI=1S/C25H27N3O3/c1-30-22-9-10-24(31-2)21(15-22)17-28-13-12-27-25(29)23(28)14-18-5-7-19(8-6-18)20-4-3-11-26-16-20/h3-11,15-16,23H,12-14,17H2,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeyPYWBEKDRNYERND-QHCPKHFHSA-N
XLogP3.31
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 95812166) is (3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is COc1ccc(OC)c(CN2CCNC(=O)[C@@H]2Cc2ccc(-c3cccnc3)cc2)c1.
What is the InChIKey of (3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is PYWBEKDRNYERND-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-30-22-9-10-24(31-2)21(15-22)17-28-13-12-27-25(29)23(28)14-18-5-7-19(8-6-18)20-4-3-11-26-16-20/h3-11,15-16,23H,12-14,17H2,1-2H3,(H,27,29)/t23-/m0/s1.
What are the key properties of (3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
(3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 417.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95812166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).