N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide

C46H56N4O4 — CID 139095821

IUPACN-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide
SMILESCOc1ccc([C@@H]2C[C@@H]3C[C@H](NC(=O)c4ccccn4)[C@@]2(C)C3(C)C)cc1.COc1ccc([C@@H]2C[C@@H]3C[C@H](NC(=O)c4ccccn4)[C@@]2(C)C3(C)C)cc1
InChIInChI=1S/2C23H28N2O2/c2*1-22(2)16-13-18(15-8-10-17(27-4)11-9-15)23(22,3)20(14-16)25-21(26)19-7-5-6-12-24-19/h2*5-12,16,18,20H,13-14H2,1-4H3,(H,25,26)/t2*16-,18+,20+,23+/m11/s1
InChIKeyYUTHIQHTADVBAW-GIGCTYLMSA-N
MW728.98 g/mol
LogP8.86
Rot. Bonds8

About N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide

N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide (PubChem CID 139095821) has the molecular formula C46H56N4O4 and a molecular weight of 728.98 g/mol. Its IUPAC name is N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide
PubChem CID139095821
Molecular FormulaC46H56N4O4
Molecular Weight728.98 g/mol
Exact Mass728.43
IUPAC NameN-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide
SMILESCOc1ccc([C@@H]2C[C@@H]3C[C@H](NC(=O)c4ccccn4)[C@@]2(C)C3(C)C)cc1.COc1ccc([C@@H]2C[C@@H]3C[C@H](NC(=O)c4ccccn4)[C@@]2(C)C3(C)C)cc1
InChIInChI=1S/2C23H28N2O2/c2*1-22(2)16-13-18(15-8-10-17(27-4)11-9-15)23(22,3)20(14-16)25-21(26)19-7-5-6-12-24-19/h2*5-12,16,18,20H,13-14H2,1-4H3,(H,25,26)/t2*16-,18+,20+,23+/m11/s1
InChIKeyYUTHIQHTADVBAW-GIGCTYLMSA-N
XLogP8.86
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.98
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 71499172
N-[[(1S,4aS,10aR)-4a-methyl-7-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]pyridine-2-carboxamide
CID 172445190
N-[[(1S,4aS,10aR)-1-[(2-methoxyphenyl)methyl]-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]pyridine-2-carboxamide
CID 172447203
N-[[(1S,4aS,10aR)-1-[(4-methoxyphenyl)methyl]-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]pyridine-2-carboxamide
CID 172456647
N-[[(1S,4aS,10aR)-1-[(3-methoxyphenyl)methyl]-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]pyridine-2-carboxamide
CID 172458382
5-[1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethenyl]-N-[4-[(4-methoxyphenyl)methyl]cyclohexyl]pyridine-2-carboxamide
CID 68093170
N-[(1S)-2-amino-1-(3-methylphenyl)ethyl]-5-(3-methyl-1H-isoindol-5-yl)-2-(trifluoromethoxy)benzamide;N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;N-[(1R)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;4-(3-methyl-1H-isoindol-5-yl)-N-[(1S)-1-(3-methylphenyl)butyl]pyridine-2-carboxamide;4-(3-methyl-1H-isoindol-5-yl)-N-[(1R)-1-(3-methylphenyl)butyl]pyridine-2-carboxamide;5-(3-methyl-1H-isoindol-5-yl)-N-[(1S)-1-(3-methylphenyl)butyl]-2-(trifluoromethoxy)benzamide
CID 163913021
N-(1-benzylpiperidin-4-yl)-5-(4''-methoxybiphenyl-4-ylamino)picolinamide
CID 66710250
N-[6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide
CID 135008712
N-[7-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide
CID 135023766
N-[6-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide
CID 135023767
N-[(1R,2R,4R,7S)-7-(4-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide
CID 139095820

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide?
The IUPAC name of N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide (CID 139095821) is N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide is COc1ccc([C@@H]2C[C@@H]3C[C@H](NC(=O)c4ccccn4)[C@@]2(C)C3(C)C)cc1.COc1ccc([C@@H]2C[C@@H]3C[C@H](NC(=O)c4ccccn4)[C@@]2(C)C3(C)C)cc1.
What is the InChIKey of N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide?
The InChIKey is YUTHIQHTADVBAW-GIGCTYLMSA-N. The full InChI is InChI=1S/2C23H28N2O2/c2*1-22(2)16-13-18(15-8-10-17(27-4)11-9-15)23(22,3)20(14-16)25-21(26)19-7-5-6-12-24-19/h2*5-12,16,18,20H,13-14H2,1-4H3,(H,25,26)/t2*16-,18+,20+,23+/m11/s1.
What are the key properties of N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide?
N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide has a molecular weight of 728.98 g/mol, XLogP of 8.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R,6S)-6-(4-methoxyphenyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyridine-2-carboxamide is sourced from PubChem (CID 139095821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).