2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide

C29H32BrN3O4 — CID 46068949

IUPAC2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(C)nc2C2CCN(C(=O)c3cccc(Br)c3)CC2)cc1OC
InChIInChI=1S/C29H32BrN3O4/c1-19-7-9-24(28(34)31-14-11-20-8-10-25(36-2)26(17-20)37-3)27(32-19)21-12-15-33(16-13-21)29(35)22-5-4-6-23(30)18-22/h4-10,17-18,21H,11-16H2,1-3H3,(H,31,34)
InChIKeyCWRHNRIHERKQBQ-UHFFFAOYSA-N
MW566.50 g/mol
LogP5.16
Rot. Bonds8

About 2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide

2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide (PubChem CID 46068949) has the molecular formula C29H32BrN3O4 and a molecular weight of 566.50 g/mol. Its IUPAC name is 2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide
PubChem CID46068949
Molecular FormulaC29H32BrN3O4
Molecular Weight566.50 g/mol
Exact Mass565.16
IUPAC Name2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc(C)nc2C2CCN(C(=O)c3cccc(Br)c3)CC2)cc1OC
InChIInChI=1S/C29H32BrN3O4/c1-19-7-9-24(28(34)31-14-11-20-8-10-25(36-2)26(17-20)37-3)27(32-19)21-12-15-33(16-13-21)29(35)22-5-4-6-23(30)18-22/h4-10,17-18,21H,11-16H2,1-3H3,(H,31,34)
InChIKeyCWRHNRIHERKQBQ-UHFFFAOYSA-N
XLogP5.16
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.50
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide with MolForge

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Related Compounds

2-[1-(3-bromobenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 42868055
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-[1-(phenylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42867402
2-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide
CID 46069014
2-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-(2-methoxyethyl)-6-methylpyridine-3-carboxamide
CID 42851947
2-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-6-methyl-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 42867368
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 46068597
N-[(4-fluorophenyl)methyl]-2-[1-(3-methoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 42852023
N-(2-bicyclo[2.2.1]heptanyl)-2-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 42867171
3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935231
1-benzoyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110298322
6-(3-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyridine-3-carboxamide
CID 27017500
2-(1-benzoylpiperidin-4-yl)-6-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
CID 46044678

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide (CID 46068949) is 2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide is COc1ccc(CCNC(=O)c2ccc(C)nc2C2CCN(C(=O)c3cccc(Br)c3)CC2)cc1OC.
What is the InChIKey of 2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide?
The InChIKey is CWRHNRIHERKQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O4/c1-19-7-9-24(28(34)31-14-11-20-8-10-25(36-2)26(17-20)37-3)27(32-19)21-12-15-33(16-13-21)29(35)22-5-4-6-23(30)18-22/h4-10,17-18,21H,11-16H2,1-3H3,(H,31,34).
What are the key properties of 2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide?
2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide has a molecular weight of 566.50 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromobenzoyl)piperidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 46068949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).