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

C31H37N3O — CID 157309645

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

(1R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2H-pyrrol-4-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (PubChem CID 157309645) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is (1R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2H-pyrrol-4-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

• Compound Name: (1R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2H-pyrrol-4-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
• PubChem CID: 157309645
• Molecular Formula: C31H37N3O
• Molecular Weight: 467.66 g/mol
• Exact Mass: 467.29
• IUPAC Name: (1R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2H-pyrrol-4-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
• SMILES: CC1C2Cc3ccc(C(=O)NCCc4ccc(C5=CCN=C5)cc4)cc3[C@]1(C)CCN2CC1CC1
• InChI: InChI=1S/C31H37N3O/c1-21-29-18-25-9-10-26(17-28(25)31(21,2)13-16-34(29)20-23-3-4-23)30(35)33-15-11-22-5-7-24(8-6-22)27-12-14-32-19-27/h5-10,12,17,19,21,23,29H,3-4,11,13-16,18,20H2,1-2H3,(H,33,35)/t21?,29?,31-/m1/s1
• InChIKey: CBBFQCBGCRYDBW-RDJIPZCZSA-N
• XLogP: 5.06
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2H-pyrrol-4-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide (CID 157309645) is (1R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2H-pyrrol-4-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide.

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

The canonical SMILES for (1R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2H-pyrrol-4-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is CC1C2Cc3ccc(C(=O)NCCc4ccc(C5=CCN=C5)cc4)cc3[C@]1(C)CCN2CC1CC1.

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

The InChIKey is CBBFQCBGCRYDBW-RDJIPZCZSA-N. The full InChI is InChI=1S/C31H37N3O/c1-21-29-18-25-9-10-26(17-28(25)31(21,2)13-16-34(29)20-23-3-4-23)30(35)33-15-11-22-5-7-24(8-6-22)27-12-14-32-19-27/h5-10,12,17,19,21,23,29H,3-4,11,13-16,18,20H2,1-2H3,(H,33,35)/t21?,29?,31-/m1/s1.

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

(1R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2H-pyrrol-4-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide has a molecular weight of 467.66 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-10-(cyclopropylmethyl)-1,13-dimethyl-N-[2-[4-(2H-pyrrol-4-yl)phenyl]ethyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 157309645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).