10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

C35H42N2O2 — CID 58443229

About 10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide

10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 58443229) has the molecular formula C35H42N2O2 and a molecular weight of 522.73 g/mol. Its IUPAC name is 10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

• Compound Name: 10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
• PubChem CID: 58443229
• Molecular Formula: C35H42N2O2
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.32
• IUPAC Name: 10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
• SMILES: CCOc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1
• InChI: InChI=1S/C35H42N2O2/c1-4-39-31-15-13-28(14-16-31)27-9-7-25(8-10-27)17-19-36-34(38)30-12-11-29-22-33-24(2)35(3,32(29)21-30)18-20-37(33)23-26-5-6-26/h7-16,21,24,26,33H,4-6,17-20,22-23H2,1-3H3,(H,36,38)
• InChIKey: BJLACMXLNVBWES-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?

The IUPAC name of 10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 58443229) is 10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

What is the SMILES notation for 10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?

The canonical SMILES for 10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is CCOc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1.

What is the InChIKey of 10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?

The InChIKey is BJLACMXLNVBWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O2/c1-4-39-31-15-13-28(14-16-31)27-9-7-25(8-10-27)17-19-36-34(38)30-12-11-29-22-33-24(2)35(3,32(29)21-30)18-20-37(33)23-26-5-6-26/h7-16,21,24,26,33H,4-6,17-20,22-23H2,1-3H3,(H,36,38).

What are the key properties of 10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide?

10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 522.73 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(cyclopropylmethyl)-N-[2-[4-(4-ethoxyphenyl)phenyl]ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 58443229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).