1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride

C21H31ClN4O3 — CID 120995428

IUPAC1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride
SMILESCOc1ccc(C)cc1N1CC(C(=O)N2CCC(N3CCNCC3)C2)CC1=O.Cl
InChIInChI=1S/C21H30N4O3.ClH/c1-15-3-4-19(28-2)18(11-15)25-13-16(12-20(25)26)21(27)24-8-5-17(14-24)23-9-6-22-7-10-23;/h3-4,11,16-17,22H,5-10,12-14H2,1-2H3;1H
InChIKeyULUKZOSRIREIKS-UHFFFAOYSA-N
MW422.96 g/mol
LogP1.28
Rot. Bonds4

About 1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride

1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120995428) has the molecular formula C21H31ClN4O3 and a molecular weight of 422.96 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride
PubChem CID120995428
Molecular FormulaC21H31ClN4O3
Molecular Weight422.96 g/mol
Exact Mass422.21
IUPAC Name1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride
SMILESCOc1ccc(C)cc1N1CC(C(=O)N2CCC(N3CCNCC3)C2)CC1=O.Cl
InChIInChI=1S/C21H30N4O3.ClH/c1-15-3-4-19(28-2)18(11-15)25-13-16(12-20(25)26)21(27)24-8-5-17(14-24)23-9-6-22-7-10-23;/h3-4,11,16-17,22H,5-10,12-14H2,1-2H3;1H
InChIKeyULUKZOSRIREIKS-UHFFFAOYSA-N
XLogP1.28
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxy-5-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119401734
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride
CID 119636918
(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662
1-(2-methoxy-5-methylphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561638
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one;hydrochloride
CID 120816065
1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride
CID 120995208
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 119594540
1-(2-methoxy-5-methylphenyl)-5-oxo-N-(2-piperazin-1-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119446786
[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995601
(3S,4S)-1-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952420
1-(5-chloro-2-methoxyphenyl)-4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)pyrrolidin-2-one
CID 119636314
2-[4-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 119247975

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride (CID 120995428) is 1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride is COc1ccc(C)cc1N1CC(C(=O)N2CCC(N3CCNCC3)C2)CC1=O.Cl.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is ULUKZOSRIREIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.ClH/c1-15-3-4-19(28-2)18(11-15)25-13-16(12-20(25)26)21(27)24-8-5-17(14-24)23-9-6-22-7-10-23;/h3-4,11,16-17,22H,5-10,12-14H2,1-2H3;1H.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride?
1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 422.96 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120995428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).