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

C26H31NO4 — CID 72695390

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

4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid (PubChem CID 72695390) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid
• PubChem CID: 72695390
• Molecular Formula: C26H31NO4
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.23
• IUPAC Name: 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid
• SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CCOc1ccc(C(=O)O)cc1)CCN2CC1CC1
• InChI: InChI=1S/C26H31NO4/c1-17-24-14-20-4-7-21(28)15-23(20)26(17,10-12-27(24)16-18-2-3-18)11-13-31-22-8-5-19(6-9-22)25(29)30/h4-9,15,17-18,24,28H,2-3,10-14,16H2,1H3,(H,29,30)/t17-,24+,26-/m0/s1
• InChIKey: ATTIUGCSDHOXRV-NLRIEGLYSA-N
• XLogP: 4.47
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	4.47
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-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid?

The IUPAC name of 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid (CID 72695390) is 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid.

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

The canonical SMILES for 4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid is C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CCOc1ccc(C(=O)O)cc1)CCN2CC1CC1.

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

The InChIKey is ATTIUGCSDHOXRV-NLRIEGLYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-17-24-14-20-4-7-21(28)15-23(20)26(17,10-12-27(24)16-18-2-3-18)11-13-31-22-8-5-19(6-9-22)25(29)30/h4-9,15,17-18,24,28H,2-3,10-14,16H2,1H3,(H,29,30)/t17-,24+,26-/m0/s1.

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

4-[2-[(1S,9R,13R)-10-(cyclopropylmethyl)-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid has a molecular weight of 421.54 g/mol, XLogP of 4.47, 7 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-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 72695390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).