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

C36H44N2O2 — CID 58443230

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

10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 58443230) has the molecular formula C36H44N2O2 and a molecular weight of 536.76 g/mol. Its IUPAC name is 10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

• Compound Name: 10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
• PubChem CID: 58443230
• Molecular Formula: C36H44N2O2
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.34
• IUPAC Name: 10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
• SMILES: CC(C)Oc1cccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)c1
• InChI: InChI=1S/C36H44N2O2/c1-24(2)40-32-7-5-6-29(20-32)28-12-10-26(11-13-28)16-18-37-35(39)31-15-14-30-22-34-25(3)36(4,33(30)21-31)17-19-38(34)23-27-8-9-27/h5-7,10-15,20-21,24-25,27,34H,8-9,16-19,22-23H2,1-4H3,(H,37,39)
• InChIKey: XFGAMXRGEXNRGE-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 58443230) is 10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

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

The canonical SMILES for 10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is CC(C)Oc1cccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)c1.

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

The InChIKey is XFGAMXRGEXNRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O2/c1-24(2)40-32-7-5-6-29(20-32)28-12-10-26(11-13-28)16-18-37-35(39)31-15-14-30-22-34-25(3)36(4,33(30)21-31)17-19-38(34)23-27-8-9-27/h5-7,10-15,20-21,24-25,27,34H,8-9,16-19,22-23H2,1-4H3,(H,37,39).

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

10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 536.76 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(3-propan-2-yloxyphenyl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 58443230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).