4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide

C30H38N2O3 — CID 71163774

IUPAC4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide
SMILESO=C(NC1CC[C@@H]2CC3CC1[C@@H](C3)C2)c1ccc(OC2CCC(COc3ccccn3)CC2)cc1
InChIInChI=1S/C30H38N2O3/c33-30(32-28-13-6-21-15-22-17-24(16-21)27(28)18-22)23-7-11-26(12-8-23)35-25-9-4-20(5-10-25)19-34-29-3-1-2-14-31-29/h1-3,7-8,11-12,14,20-22,24-25,27-28H,4-6,9-10,13,15-19H2,(H,32,33)/t20?,21-,22?,24-,25?,27?,28?/m1/s1
InChIKeyWWRKPSHEQMXQNQ-DOMYVQRVSA-N
MW474.65 g/mol
LogP6.04
Rot. Bonds7

About 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide

4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide (PubChem CID 71163774) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide.

Molecular Properties

Compound Name4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide
PubChem CID71163774
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide
SMILESO=C(NC1CC[C@@H]2CC3CC1[C@@H](C3)C2)c1ccc(OC2CCC(COc3ccccn3)CC2)cc1
InChIInChI=1S/C30H38N2O3/c33-30(32-28-13-6-21-15-22-17-24(16-21)27(28)18-22)23-7-11-26(12-8-23)35-25-9-4-20(5-10-25)19-34-29-3-1-2-14-31-29/h1-3,7-8,11-12,14,20-22,24-25,27-28H,4-6,9-10,13,15-19H2,(H,32,33)/t20?,21-,22?,24-,25?,27?,28?/m1/s1
InChIKeyWWRKPSHEQMXQNQ-DOMYVQRVSA-N
XLogP6.04
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide
CID 71163781
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide
CID 71163738
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide
CID 98736172
4-[[methyl(methylcarbamoyl)amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide
CID 71194687
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
4-(cyclopropylmethoxy)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzamide
CID 128986254
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-iodobenzamide
CID 2231103
4-[[methyl-[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide
CID 71194452
N-[2-(aminomethyl)cyclopentyl]-4-(cyclopropylmethoxy)benzamide;hydrochloride
CID 119602452
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-cyclopropyloxyphenyl)ethanone
CID 115812924
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide
CID 100533999

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide?
The IUPAC name of 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide (CID 71163774) is 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide.
What is the SMILES notation for 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide?
The canonical SMILES for 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide is O=C(NC1CC[C@@H]2CC3CC1[C@@H](C3)C2)c1ccc(OC2CCC(COc3ccccn3)CC2)cc1.
What is the InChIKey of 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide?
The InChIKey is WWRKPSHEQMXQNQ-DOMYVQRVSA-N. The full InChI is InChI=1S/C30H38N2O3/c33-30(32-28-13-6-21-15-22-17-24(16-21)27(28)18-22)23-7-11-26(12-8-23)35-25-9-4-20(5-10-25)19-34-29-3-1-2-14-31-29/h1-3,7-8,11-12,14,20-22,24-25,27-28H,4-6,9-10,13,15-19H2,(H,32,33)/t20?,21-,22?,24-,25?,27?,28?/m1/s1.
What are the key properties of 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide?
4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide has a molecular weight of 474.65 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-[(7R,9R)-4-tricyclo[5.3.1.03,9]undecanyl]benzamide is sourced from PubChem (CID 71163774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).