N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide

C21H21ClN2O3 — CID 99796767

IUPACN-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide
SMILESO=C(NC[C@H]1C[C@H]2C=C[C@@H]1C2)c1cc(=O)c(OCc2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C21H21ClN2O3/c22-17-3-1-2-14(8-17)12-27-20-11-23-18(9-19(20)25)21(26)24-10-16-7-13-4-5-15(16)6-13/h1-5,8-9,11,13,15-16H,6-7,10,12H2,(H,23,25)(H,24,26)/t13-,15+,16+/m0/s1
InChIKeyJOQVHQKFSVTBFJ-NUEKZKHPSA-N
MW384.86 g/mol
LogP3.55
Rot. Bonds6

About N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide

N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide (PubChem CID 99796767) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide
PubChem CID99796767
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC NameN-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide
SMILESO=C(NC[C@H]1C[C@H]2C=C[C@@H]1C2)c1cc(=O)c(OCc2cccc(Cl)c2)c[nH]1
InChIInChI=1S/C21H21ClN2O3/c22-17-3-1-2-14(8-17)12-27-20-11-23-18(9-19(20)25)21(26)24-10-16-7-13-4-5-15(16)6-13/h1-5,8-9,11,13,15-16H,6-7,10,12H2,(H,23,25)(H,24,26)/t13-,15+,16+/m0/s1
InChIKeyJOQVHQKFSVTBFJ-NUEKZKHPSA-N
XLogP3.55
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide with MolForge

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Related Compounds

5-[(3-chlorophenyl)methoxy]-N-cyclopentyl-4-oxo-1H-pyridine-2-carboxamide
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5-[(4-fluorophenyl)methoxy]-N-(2-methylpropyl)-4-oxo-1H-pyridine-2-carboxamide
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5-[(3-methylphenyl)methoxy]-4-oxo-1H-pyridine-2-carboxylic acid
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N-(4-fluorophenyl)-4-oxo-5-phenylmethoxy-1H-pyridine-2-carboxamide
CID 42442339
N-(3,4-difluorophenyl)-4-oxo-5-phenylmethoxy-1H-pyridine-2-carboxamide
CID 42442345
N-[(3-chlorophenyl)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxamide
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N-[2-(3-chlorophenyl)ethyl]-4-oxo-1H-pyridine-2-carboxamide
CID 110856202
2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one
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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide?
The IUPAC name of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide (CID 99796767) is N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide.
What is the SMILES notation for N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide?
The canonical SMILES for N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide is O=C(NC[C@H]1C[C@H]2C=C[C@@H]1C2)c1cc(=O)c(OCc2cccc(Cl)c2)c[nH]1.
What is the InChIKey of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide?
The InChIKey is JOQVHQKFSVTBFJ-NUEKZKHPSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-17-3-1-2-14(8-17)12-27-20-11-23-18(9-19(20)25)21(26)24-10-16-7-13-4-5-15(16)6-13/h1-5,8-9,11,13,15-16H,6-7,10,12H2,(H,23,25)(H,24,26)/t13-,15+,16+/m0/s1.
What are the key properties of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide?
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-[(3-chlorophenyl)methoxy]-4-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 99796767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).