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

C34H38N2O3 — CID 58443234

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

N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 58443234) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
• PubChem CID: 58443234
• Molecular Formula: C34H38N2O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.29
• IUPAC Name: N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
• SMILES: CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc6c(c5)OCO6)cc4)cc3C1(C)CCN2CC1CC1
• InChI: InChI=1S/C34H38N2O3/c1-22-30-18-27-9-10-28(17-29(27)34(22,2)14-16-36(30)20-24-3-4-24)33(37)35-15-13-23-5-7-25(8-6-23)26-11-12-31-32(19-26)39-21-38-31/h5-12,17,19,22,24,30H,3-4,13-16,18,20-21H2,1-2H3,(H,35,37)
• InChIKey: NFVWPZJBRDAYII-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 58443234) is N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

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

The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc6c(c5)OCO6)cc4)cc3C1(C)CCN2CC1CC1.

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

The InChIKey is NFVWPZJBRDAYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3/c1-22-30-18-27-9-10-28(17-29(27)34(22,2)14-16-36(30)20-24-3-4-24)33(37)35-15-13-23-5-7-25(8-6-23)26-11-12-31-32(19-26)39-21-38-31/h5-12,17,19,22,24,30H,3-4,13-16,18,20-21H2,1-2H3,(H,35,37).

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

N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 58443234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).