(3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

C27H25N3O3 — CID 125025764

IUPAC(3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCc1cc2cc(C(=O)N3CCN(C)C(=O)[C@H]3Cc3ccc(-c4cccnc4)cc3)ccc2o1
InChIInChI=1S/C27H25N3O3/c1-18-14-23-16-21(9-10-25(23)33-18)26(31)30-13-12-29(2)27(32)24(30)15-19-5-7-20(8-6-19)22-4-3-11-28-17-22/h3-11,14,16-17,24H,12-13,15H2,1-2H3/t24-/m1/s1
InChIKeyZOYAUSSMTPICLH-XMMPIXPASA-N
MW439.52 g/mol
LogP4.33
Rot. Bonds4

About (3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one

(3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (PubChem CID 125025764) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
PubChem CID125025764
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
SMILESCc1cc2cc(C(=O)N3CCN(C)C(=O)[C@H]3Cc3ccc(-c4cccnc4)cc3)ccc2o1
InChIInChI=1S/C27H25N3O3/c1-18-14-23-16-21(9-10-25(23)33-18)26(31)30-13-12-29(2)27(32)24(30)15-19-5-7-20(8-6-19)22-4-3-11-28-17-22/h3-11,14,16-17,24H,12-13,15H2,1-2H3/t24-/m1/s1
InChIKeyZOYAUSSMTPICLH-XMMPIXPASA-N
XLogP4.33
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-methyl-4-(6-methyl-1H-indole-2-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124971061
(3R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]-1-methyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 126417175
(3R)-1-methyl-4-(pyrazine-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 124970385
4-(cyclobutanecarbonyl)-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250581
1-ethyl-4-[2-(4-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250576
4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-propyl-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250582
(3R)-3-[[4-(3-methoxyphenyl)phenyl]methyl]-1-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-2-one
CID 124949207
2-pyridin-3-yl-1-benzofuran-5-carboxylic acid
CID 66865227
(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 125022011
1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250573
4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110075912
3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
CID 118774662

Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one (CID 125025764) is (3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is Cc1cc2cc(C(=O)N3CCN(C)C(=O)[C@H]3Cc3ccc(-c4cccnc4)cc3)ccc2o1.
What is the InChIKey of (3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
The InChIKey is ZOYAUSSMTPICLH-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-14-23-16-21(9-10-25(23)33-18)26(31)30-13-12-29(2)27(32)24(30)15-19-5-7-20(8-6-19)22-4-3-11-28-17-22/h3-11,14,16-17,24H,12-13,15H2,1-2H3/t24-/m1/s1.
What are the key properties of (3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one?
(3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one has a molecular weight of 439.52 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-4-(2-methyl-1-benzofuran-5-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 125025764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).