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

C27H29N3O3 — CID 95811813

IUPAC(3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCN1CCN(C(=O)c2ccccc2OC)[C@@H](Cc2ccccc2-c2ccncc2)C1=O
InChIInChI=1S/C27H29N3O3/c1-3-16-29-17-18-30(26(31)23-10-6-7-11-25(23)33-2)24(27(29)32)19-21-8-4-5-9-22(21)20-12-14-28-15-13-20/h4-15,24H,3,16-19H2,1-2H3/t24-/m0/s1
InChIKeyTUVYMNFKJGRZEM-DEOSSOPVSA-N
MW443.55 g/mol
LogP4.06
Rot. Bonds7

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

(3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 95811813) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID95811813
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCN1CCN(C(=O)c2ccccc2OC)[C@@H](Cc2ccccc2-c2ccncc2)C1=O
InChIInChI=1S/C27H29N3O3/c1-3-16-29-17-18-30(26(31)23-10-6-7-11-25(23)33-2)24(27(29)32)19-21-8-4-5-9-22(21)20-12-14-28-15-13-20/h4-15,24H,3,16-19H2,1-2H3/t24-/m0/s1
InChIKeyTUVYMNFKJGRZEM-DEOSSOPVSA-N
XLogP4.06
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one with MolForge

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Related Compounds

(3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 129455424
4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250406
(3S)-4-(cyclobutanecarbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811815
4-(5-methylthiophene-2-carbonyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250410
(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one
CID 129458255
(3S)-4-(cyclohexanecarbonyl)-1-ethyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811633
(3S)-1-ethyl-4-(1-methyl-6-oxopyridine-3-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
CID 95811893
1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110123413
4-butanoyl-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250558
(3S)-4-(6-methoxypyridine-3-carbonyl)-1-propyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95812001
1-ethyl-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxyacetyl)piperazin-2-one
CID 110088248
(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92594502

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 95811813) is (3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one is CCCN1CCN(C(=O)c2ccccc2OC)[C@@H](Cc2ccccc2-c2ccncc2)C1=O.
What is the InChIKey of (3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is TUVYMNFKJGRZEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-16-29-17-18-30(26(31)23-10-6-7-11-25(23)33-2)24(27(29)32)19-21-8-4-5-9-22(21)20-12-14-28-15-13-20/h4-15,24H,3,16-19H2,1-2H3/t24-/m0/s1.
What are the key properties of (3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one?
(3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 443.55 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95811813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).