6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

C29H33ClN2O5 — CID 129032002

IUPAC6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(C(=O)N2CCC(c3cccc(Cl)c3)CC2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C29H33ClN2O5/c1-4-5-10-21-24(25-22(36-2)11-7-12-23(25)37-3)27(33)26(28(34)31-21)29(35)32-15-13-18(14-16-32)19-8-6-9-20(30)17-19/h6-9,11-12,17-18H,4-5,10,13-16H2,1-3H3,(H2,31,33,34)
InChIKeyMCQBRBORRICOPD-UHFFFAOYSA-N
MW525.05 g/mol
LogP5.78
Rot. Bonds8

About 6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (PubChem CID 129032002) has the molecular formula C29H33ClN2O5 and a molecular weight of 525.05 g/mol. Its IUPAC name is 6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
PubChem CID129032002
Molecular FormulaC29H33ClN2O5
Molecular Weight525.05 g/mol
Exact Mass524.21
IUPAC Name6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(C(=O)N2CCC(c3cccc(Cl)c3)CC2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C29H33ClN2O5/c1-4-5-10-21-24(25-22(36-2)11-7-12-23(25)37-3)27(33)26(28(34)31-21)29(35)32-15-13-18(14-16-32)19-8-6-9-20(30)17-19/h6-9,11-12,17-18H,4-5,10,13-16H2,1-3H3,(H2,31,33,34)
InChIKeyMCQBRBORRICOPD-UHFFFAOYSA-N
XLogP5.78
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?
The IUPAC name of 6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (CID 129032002) is 6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(C(=O)N2CCC(c3cccc(Cl)c3)CC2)c(O)c1-c1c(OC)cccc1OC.
What is the InChIKey of 6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?
The InChIKey is MCQBRBORRICOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O5/c1-4-5-10-21-24(25-22(36-2)11-7-12-23(25)37-3)27(33)26(28(34)31-21)29(35)32-15-13-18(14-16-32)19-8-6-9-20(30)17-19/h6-9,11-12,17-18H,4-5,10,13-16H2,1-3H3,(H2,31,33,34).
What are the key properties of 6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?
6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one has a molecular weight of 525.05 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 129032002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).