[4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone

C27H31N5O — CID 95104857

IUPAC[4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cccnc3N3CCN[C@@H](c4ccccc4)C3)CC2)c1
InChIInChI=1S/C27H31N5O/c1-21-7-5-10-23(19-21)30-15-17-31(18-16-30)27(33)24-11-6-12-29-26(24)32-14-13-28-25(20-32)22-8-3-2-4-9-22/h2-12,19,25,28H,13-18,20H2,1H3/t25-/m1/s1
InChIKeyRCZLSJXWOFHEPF-RUZDIDTESA-N
MW441.58 g/mol
LogP3.50
Rot. Bonds4

About [4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone

[4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone (PubChem CID 95104857) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is [4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone
PubChem CID95104857
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name[4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cccnc3N3CCN[C@@H](c4ccccc4)C3)CC2)c1
InChIInChI=1S/C27H31N5O/c1-21-7-5-10-23(19-21)30-15-17-31(18-16-30)27(33)24-11-6-12-29-26(24)32-14-13-28-25(20-32)22-8-3-2-4-9-22/h2-12,19,25,28H,13-18,20H2,1H3/t25-/m1/s1
InChIKeyRCZLSJXWOFHEPF-RUZDIDTESA-N
XLogP3.50
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone 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

[4-(4-fluorophenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone
CID 95104861
[4-(3-methylphenyl)piperazin-1-yl]-[6-(3-phenylpiperazin-1-yl)-3-pyridinyl]methanone
CID 53180808
N,N-diethyl-2-[(3R)-3-phenylpiperazin-1-yl]pyridine-3-carboxamide
CID 95104870
N-phenyl-2-[(3R)-3-phenylpiperazin-1-yl]pyridine-3-carboxamide
CID 95104876
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 8934171
1-(3-methylphenyl)-3-phenyl-1,4-diazepane
CID 64944303
(4-phenylpiperazin-1-yl)-[6-[(3R)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone
CID 95105158
2-[(3S)-3-phenylpiperazin-1-yl]-N-(2-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 95104807
N-[(4-methoxyphenyl)methyl]-2-(3-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 53180638
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 53180625
(3-amino-2-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28723176
[6-[3-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 160533261

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone?
The IUPAC name of [4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone (CID 95104857) is [4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone.
What is the SMILES notation for [4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone?
The canonical SMILES for [4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone is Cc1cccc(N2CCN(C(=O)c3cccnc3N3CCN[C@@H](c4ccccc4)C3)CC2)c1.
What is the InChIKey of [4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone?
The InChIKey is RCZLSJXWOFHEPF-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N5O/c1-21-7-5-10-23(19-21)30-15-17-31(18-16-30)27(33)24-11-6-12-29-26(24)32-14-13-28-25(20-32)22-8-3-2-4-9-22/h2-12,19,25,28H,13-18,20H2,1H3/t25-/m1/s1.
What are the key properties of [4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone?
[4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone has a molecular weight of 441.58 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 95104857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).