1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one

C27H29ClN4O2 — CID 166166027

IUPAC1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one
SMILESCC1CN(c2cc(-c3cccc(-c4ccc(N5CCCC5=O)c(Cl)c4)c3O)ccn2)CC(C)N1
InChIInChI=1S/C27H29ClN4O2/c1-17-15-31(16-18(2)30-17)25-14-20(10-11-29-25)22-6-3-5-21(27(22)34)19-8-9-24(23(28)13-19)32-12-4-7-26(32)33/h3,5-6,8-11,13-14,17-18,30,34H,4,7,12,15-16H2,1-2H3
InChIKeyYZZYRCHYGCQWHG-UHFFFAOYSA-N
MW477.01 g/mol
LogP5.09
Rot. Bonds4

About 1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one

1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one (PubChem CID 166166027) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one
PubChem CID166166027
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Name1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one
SMILESCC1CN(c2cc(-c3cccc(-c4ccc(N5CCCC5=O)c(Cl)c4)c3O)ccn2)CC(C)N1
InChIInChI=1S/C27H29ClN4O2/c1-17-15-31(16-18(2)30-17)25-14-20(10-11-29-25)22-6-3-5-21(27(22)34)19-8-9-24(23(28)13-19)32-12-4-7-26(32)33/h3,5-6,8-11,13-14,17-18,30,34H,4,7,12,15-16H2,1-2H3
InChIKeyYZZYRCHYGCQWHG-UHFFFAOYSA-N
XLogP5.09
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-chloro-4-[2-hydroxy-3-[2-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)-4-pyridinyl]phenyl]phenyl]pyrrolidin-2-one
CID 171796131
1-[2-chloro-4-[5-chloro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]pyrrolidin-2-one
CID 166165564
1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one
CID 167218868
1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one
CID 167333323
1-[4-[3-[2-(3-aminopiperidin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-one
CID 166166803
1-[4-[5-chloro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-2-fluorophenyl]pyrrolidin-2-one
CID 166167345
1-[4-[3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 171795952
1-[2-fluoro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]piperidin-2-one
CID 166166725
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperidin-1-yl-4-pyridinyl)phenyl]phenyl]-3-methylimidazolidin-2-one
CID 171795908
1-[2-chloro-4-[2-hydroxy-3-(6-piperazin-1-ylpyridazin-4-yl)phenyl]phenyl]-3-methylimidazolidin-2-one
CID 166166003
1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166166634
1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one
CID 166166034

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one (CID 166166027) is 1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one is CC1CN(c2cc(-c3cccc(-c4ccc(N5CCCC5=O)c(Cl)c4)c3O)ccn2)CC(C)N1.
What is the InChIKey of 1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one?
The InChIKey is YZZYRCHYGCQWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-17-15-31(16-18(2)30-17)25-14-20(10-11-29-25)22-6-3-5-21(27(22)34)19-8-9-24(23(28)13-19)32-12-4-7-26(32)33/h3,5-6,8-11,13-14,17-18,30,34H,4,7,12,15-16H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one?
1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one has a molecular weight of 477.01 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 166166027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).