N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide

C29H35N3O3 — CID 45189719

IUPACN-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
SMILESCOc1cccc(CC(C2CCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)C(=O)c2cccnc2)c1
InChIInChI=1S/C29H35N3O3/c1-31(28(33)24-6-4-12-30-19-24)27(18-20-5-3-7-25(16-20)35-2)22-10-13-32(14-11-22)29(34)26-17-21-8-9-23(26)15-21/h3-9,12,16,19,21-23,26-27H,10-11,13-15,17-18H2,1-2H3/t21-,23+,26-,27?/m1/s1
InChIKeyCNJOKFCVGADATG-QIIUKACISA-N
MW473.62 g/mol
LogP4.22
Rot. Bonds7

About N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide

N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide (PubChem CID 45189719) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
PubChem CID45189719
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC NameN-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
SMILESCOc1cccc(CC(C2CCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)C(=O)c2cccnc2)c1
InChIInChI=1S/C29H35N3O3/c1-31(28(33)24-6-4-12-30-19-24)27(18-20-5-3-7-25(16-20)35-2)22-10-13-32(14-11-22)29(34)26-17-21-8-9-23(26)15-21/h3-9,12,16,19,21-23,26-27H,10-11,13-15,17-18H2,1-2H3/t21-,23+,26-,27?/m1/s1
InChIKeyCNJOKFCVGADATG-QIIUKACISA-N
XLogP4.22
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 42343254
N-[(1R)-1-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 42482993
N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 26281727
N-[(1S)-2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
CID 26343898
N-[(1S)-2-(3-methoxyphenyl)-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 26348800
N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 45190136
N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(2S)-oxolane-2-carbonyl]piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42433571
N-[(1R)-2-(3-methoxyphenyl)-1-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 26403696
N-[(1R)-1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 26348293
N-[(1S)-2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 25365472
N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 42213471
N-[(1S)-1-[1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42273380

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide (CID 45189719) is N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide is COc1cccc(CC(C2CCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)C(=O)c2cccnc2)c1.
What is the InChIKey of N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide?
The InChIKey is CNJOKFCVGADATG-QIIUKACISA-N. The full InChI is InChI=1S/C29H35N3O3/c1-31(28(33)24-6-4-12-30-19-24)27(18-20-5-3-7-25(16-20)35-2)22-10-13-32(14-11-22)29(34)26-17-21-8-9-23(26)15-21/h3-9,12,16,19,21-23,26-27H,10-11,13-15,17-18H2,1-2H3/t21-,23+,26-,27?/m1/s1.
What are the key properties of N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide?
N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 45189719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).