4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid

C28H34N2O4 — CID 118262256

About 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid

4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid (PubChem CID 118262256) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid
• PubChem CID: 118262256
• Molecular Formula: C28H34N2O4
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.25
• IUPAC Name: 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid
• SMILES: COc1ccc2c(c1)[C@@]1(CCNC(=O)c3ccc(C(=O)O)cc3)CCN(CC3CC3)[C@H](C2)[C@@H]1C
• InChI: InChI=1S/C28H34N2O4/c1-18-25-15-22-9-10-23(34-2)16-24(22)28(18,12-14-30(25)17-19-3-4-19)11-13-29-26(31)20-5-7-21(8-6-20)27(32)33/h5-10,16,18-19,25H,3-4,11-15,17H2,1-2H3,(H,29,31)(H,32,33)/t18-,25+,28-/m0/s1
• InChIKey: WWWRFDGCMRBBSD-IRTCRQIFSA-N
• XLogP: 4.13
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid?

The IUPAC name of 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid (CID 118262256) is 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid.

What is the SMILES notation for 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid?

The canonical SMILES for 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid is COc1ccc2c(c1)[C@@]1(CCNC(=O)c3ccc(C(=O)O)cc3)CCN(CC3CC3)[C@H](C2)[C@@H]1C.

What is the InChIKey of 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid?

The InChIKey is WWWRFDGCMRBBSD-IRTCRQIFSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-18-25-15-22-9-10-23(34-2)16-24(22)28(18,12-14-30(25)17-19-3-4-19)11-13-29-26(31)20-5-7-21(8-6-20)27(32)33/h5-10,16,18-19,25H,3-4,11-15,17H2,1-2H3,(H,29,31)(H,32,33)/t18-,25+,28-/m0/s1.

What are the key properties of 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid?

4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid has a molecular weight of 462.59 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-methoxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 118262256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).