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

C30H38N2O3 — CID 71163781

IUPAC4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide
SMILESO=C(NC1C2CC3CCCC1C(C3)C2)c1ccc(OC2CCC(COc3ccccn3)CC2)cc1
InChIInChI=1S/C30H38N2O3/c33-30(32-29-24-17-21-4-3-5-27(29)23(16-21)18-24)22-9-13-26(14-10-22)35-25-11-7-20(8-12-25)19-34-28-6-1-2-15-31-28/h1-2,6,9-10,13-15,20-21,23-25,27,29H,3-5,7-8,11-12,16-19H2,(H,32,33)
InChIKeyHLTAVAOAORVCEH-UHFFFAOYSA-N
MW474.65 g/mol
LogP6.04
Rot. Bonds7

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

4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide (PubChem CID 71163781) 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-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide.

Molecular Properties

Compound Name4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide
PubChem CID71163781
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide
SMILESO=C(NC1C2CC3CCCC1C(C3)C2)c1ccc(OC2CCC(COc3ccccn3)CC2)cc1
InChIInChI=1S/C30H38N2O3/c33-30(32-29-24-17-21-4-3-5-27(29)23(16-21)18-24)22-9-13-26(14-10-22)35-25-11-7-20(8-12-25)19-34-28-6-1-2-15-31-28/h1-2,6,9-10,13-15,20-21,23-25,27,29H,3-5,7-8,11-12,16-19H2,(H,32,33)
InChIKeyHLTAVAOAORVCEH-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide?
The IUPAC name of 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide (CID 71163781) is 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide.
What is the SMILES notation for 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide?
The canonical SMILES for 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide is O=C(NC1C2CC3CCCC1C(C3)C2)c1ccc(OC2CCC(COc3ccccn3)CC2)cc1.
What is the InChIKey of 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide?
The InChIKey is HLTAVAOAORVCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c33-30(32-29-24-17-21-4-3-5-27(29)23(16-21)18-24)22-9-13-26(14-10-22)35-25-11-7-20(8-12-25)19-34-28-6-1-2-15-31-28/h1-2,6,9-10,13-15,20-21,23-25,27,29H,3-5,7-8,11-12,16-19H2,(H,32,33).
What are the key properties of 4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide?
4-[4-(pyridin-2-yloxymethyl)cyclohexyl]oxy-N-(2-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-(2-tricyclo[5.3.1.03,9]undecanyl)benzamide is sourced from PubChem (CID 71163781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).