5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide

C29H31N3O4 — CID 26339560

IUPAC5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide
SMILESCOc1cccc(Cn2cc(C(=O)NCc3ccc(C)cc3)c(=O)c(C(=O)N3C[C@H]4CC[C@@H]3C4)c2)c1
InChIInChI=1S/C29H31N3O4/c1-19-6-8-20(9-7-19)14-30-28(34)25-17-31(15-21-4-3-5-24(13-21)36-2)18-26(27(25)33)29(35)32-16-22-10-11-23(32)12-22/h3-9,13,17-18,22-23H,10-12,14-16H2,1-2H3,(H,30,34)/t22-,23+/m0/s1
InChIKeySHDFEZYDEKRZRY-XZOQPEGZSA-N
MW485.58 g/mol
LogP3.77
Rot. Bonds7

About 5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide

5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide (PubChem CID 26339560) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide
PubChem CID26339560
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide
SMILESCOc1cccc(Cn2cc(C(=O)NCc3ccc(C)cc3)c(=O)c(C(=O)N3C[C@H]4CC[C@@H]3C4)c2)c1
InChIInChI=1S/C29H31N3O4/c1-19-6-8-20(9-7-19)14-30-28(34)25-17-31(15-21-4-3-5-24(13-21)36-2)18-26(27(25)33)29(35)32-16-22-10-11-23(32)12-22/h3-9,13,17-18,22-23H,10-12,14-16H2,1-2H3,(H,30,34)/t22-,23+/m0/s1
InChIKeySHDFEZYDEKRZRY-XZOQPEGZSA-N
XLogP3.77
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide with MolForge

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Related Compounds

5-[(2S)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 42378176
N-[(3-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 53284778
1-benzyl-5-N-cyclopropyl-3-N-[(3-methoxyphenyl)methyl]-3-N-methyl-4-oxopyridine-3,5-dicarboxamide
CID 26279029
N-butyl-5-[(2R)-2-ethylpiperidine-1-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-4-oxopyridine-3-carboxamide
CID 42463209
1-benzyl-5-N-ethyl-3-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxamide
CID 26323834
1-ethyl-6-methoxy-N-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 30132807
2-hydroxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 11086863
1-benzyl-3-N-cyclopropyl-5-N-[(2,6-difluorophenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
CID 42238224
2-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 108997173
3,5-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 835462
1-[(3-methoxyphenyl)methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917834
2-[[2-(3-methoxyphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 112787422

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide?
The IUPAC name of 5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide (CID 26339560) is 5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide?
The canonical SMILES for 5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide is COc1cccc(Cn2cc(C(=O)NCc3ccc(C)cc3)c(=O)c(C(=O)N3C[C@H]4CC[C@@H]3C4)c2)c1.
What is the InChIKey of 5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide?
The InChIKey is SHDFEZYDEKRZRY-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-19-6-8-20(9-7-19)14-30-28(34)25-17-31(15-21-4-3-5-24(13-21)36-2)18-26(27(25)33)29(35)32-16-22-10-11-23(32)12-22/h3-9,13,17-18,22-23H,10-12,14-16H2,1-2H3,(H,30,34)/t22-,23+/m0/s1.
What are the key properties of 5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide?
5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 26339560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).