5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one

C27H35N3O2 — CID 45228364

IUPAC5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CC2(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)CCC(=O)N2)cc1
InChIInChI=1S/C27H35N3O2/c1-20-5-8-23(9-6-20)19-27(12-10-25(31)28-27)13-11-26(32)30-16-14-29(15-17-30)24-18-21(2)4-7-22(24)3/h4-9,18H,10-17,19H2,1-3H3,(H,28,31)
InChIKeyCNGMBUJDDVOGDQ-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.93
Rot. Bonds6

About 5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one

5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 45228364) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID45228364
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CC2(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)CCC(=O)N2)cc1
InChIInChI=1S/C27H35N3O2/c1-20-5-8-23(9-6-20)19-27(12-10-25(31)28-27)13-11-26(32)30-16-14-29(15-17-30)24-18-21(2)4-7-22(24)3/h4-9,18H,10-17,19H2,1-3H3,(H,28,31)
InChIKeyCNGMBUJDDVOGDQ-UHFFFAOYSA-N
XLogP3.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42168825
5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one
CID 45232703
5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121438005
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462
5-[(4-fluorophenyl)methyl]-5-[3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45181644
5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 45226329
(5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42366712
(5S)-5-[3-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 26354891
3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91782530
3-[(2S)-2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 124680237
(5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 29152960
(5R)-5-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 42480761

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 45228364) is 5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CC2(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)CCC(=O)N2)cc1.
What is the InChIKey of 5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is CNGMBUJDDVOGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-20-5-8-23(9-6-20)19-27(12-10-25(31)28-27)13-11-26(32)30-16-14-29(15-17-30)24-18-21(2)4-7-22(24)3/h4-9,18H,10-17,19H2,1-3H3,(H,28,31).
What are the key properties of 5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one?
5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 433.60 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 45228364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).