3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one

C37H39ClN6O4 — CID 160616712

IUPAC3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Cc3ccc(Cl)cc3)C2=O)ccc1-n1cnc(C)c1.COc1cc(N2CCCC2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H22ClN3O2.C15H17N3O2/c1-15-13-25(14-24-15)20-8-7-19(12-21(20)28-2)26-10-9-17(22(26)27)11-16-3-5-18(23)6-4-16;1-11-9-17(10-16-11)13-6-5-12(8-14(13)20-2)18-7-3-4-15(18)19/h3-8,12-14,17H,9-11H2,1-2H3;5-6,8-10H,3-4,7H2,1-2H3
InChIKeyRGENAPDJYFUQJP-UHFFFAOYSA-N
MW667.21 g/mol
LogP6.75
Rot. Bonds8

About 3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one

3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one (PubChem CID 160616712) has the molecular formula C37H39ClN6O4 and a molecular weight of 667.21 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
PubChem CID160616712
Molecular FormulaC37H39ClN6O4
Molecular Weight667.21 g/mol
Exact Mass666.27
IUPAC Name3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Cc3ccc(Cl)cc3)C2=O)ccc1-n1cnc(C)c1.COc1cc(N2CCCC2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H22ClN3O2.C15H17N3O2/c1-15-13-25(14-24-15)20-8-7-19(12-21(20)28-2)26-10-9-17(22(26)27)11-16-3-5-18(23)6-4-16;1-11-9-17(10-16-11)13-6-5-12(8-14(13)20-2)18-7-3-4-15(18)19/h3-8,12-14,17H,9-11H2,1-2H3;5-6,8-10H,3-4,7H2,1-2H3
InChIKeyRGENAPDJYFUQJP-UHFFFAOYSA-N
XLogP6.75
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.21
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 161433764
3-[(2,5-dimethoxyphenyl)methylamino]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
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3-[(2-fluorophenyl)methylamino]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 67701484
1-[(6R)-6-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-3-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethanone
CID 158370172
6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one
CID 67809329
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CID 58375688
N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-oxopyrrolidin-3-yl]cyclohexa-2,4-diene-1-carboxamide
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2-[(4-chlorophenyl)methyl]-4-methoxy-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1,3,5-triazine
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one (CID 160616712) is 3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one is COc1cc(N2CCC(Cc3ccc(Cl)cc3)C2=O)ccc1-n1cnc(C)c1.COc1cc(N2CCCC2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one?
The InChIKey is RGENAPDJYFUQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2.C15H17N3O2/c1-15-13-25(14-24-15)20-8-7-19(12-21(20)28-2)26-10-9-17(22(26)27)11-16-3-5-18(23)6-4-16;1-11-9-17(10-16-11)13-6-5-12(8-14(13)20-2)18-7-3-4-15(18)19/h3-8,12-14,17H,9-11H2,1-2H3;5-6,8-10H,3-4,7H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one?
3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one has a molecular weight of 667.21 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 160616712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).