2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

C28H29N5O4 — CID 46084251

IUPAC2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C28H29N5O4/c1-36-24-10-7-20(18-25(24)37-2)11-13-31-27(34)23-4-3-12-30-26(23)32-14-16-33(17-15-32)28(35)22-8-5-21(19-29)6-9-22/h3-10,12,18H,11,13-17H2,1-2H3,(H,31,34)
InChIKeyYZSNOHIALNPLCY-UHFFFAOYSA-N
MW499.57 g/mol
LogP2.91
Rot. Bonds8

About 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide

2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 46084251) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
PubChem CID46084251
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cccnc2N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C28H29N5O4/c1-36-24-10-7-20(18-25(24)37-2)11-13-31-27(34)23-4-3-12-30-26(23)32-14-16-33(17-15-32)28(35)22-8-5-21(19-29)6-9-22/h3-10,12,18H,11,13-17H2,1-2H3,(H,31,34)
InChIKeyYZSNOHIALNPLCY-UHFFFAOYSA-N
XLogP2.91
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 46084255
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylpentanoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 46084367
2-[4-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 46084305
2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 46084256
2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 46084570
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-8-carboxamide
CID 17401154
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108506303
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 53180625
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55821680

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide (CID 46084251) is 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is COc1ccc(CCNC(=O)c2cccnc2N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1OC.
What is the InChIKey of 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is YZSNOHIALNPLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-36-24-10-7-20(18-25(24)37-2)11-13-31-27(34)23-4-3-12-30-26(23)32-14-16-33(17-15-32)28(35)22-8-5-21(19-29)6-9-22/h3-10,12,18H,11,13-17H2,1-2H3,(H,31,34).
What are the key properties of 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide?
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 46084251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).