2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate

C80H95N9O9 — CID 159187638

About 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate

2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 159187638) has the molecular formula C80H95N9O9 and a molecular weight of 1326.69 g/mol. Its IUPAC name is 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 159187638
• Molecular Formula: C80H95N9O9
• Molecular Weight: 1326.69 g/mol
• Exact Mass: 1325.73
• IUPAC Name: 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
• SMILES: CC12CCC(C1)C(C)(C)C2NC(=O)c1nn(C2CCCCC2)c2c1CCCC2.COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2.O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1nn(Cc2ccccc2)c2c1CCCC2
• InChI: InChI=1S/C31H31N3O4.C25H27N3O4.C24H37N3O/c35-30(29-26-13-7-8-14-28(26)34(33-29)20-23-9-3-1-4-10-23)32-27(31(36)37)19-22-15-17-25(18-16-22)38-21-24-11-5-2-6-12-24;1-32-25(31)21(15-17-11-13-19(29)14-12-17)26-24(30)23-20-9-5-6-10-22(20)28(27-23)16-18-7-3-2-4-8-18;1-23(2)16-13-14-24(3,15-16)22(23)25-21(28)20-18-11-7-8-12-19(18)27(26-20)17-9-5-4-6-10-17/h1-6,9-12,15-18,27H,7-8,13-14,19-21H2,(H,32,35)(H,36,37);2-4,7-8,11-14,21,29H,5-6,9-10,15-16H2,1H3,(H,26,30);16-17,22H,4-15H2,1-3H3,(H,25,28)
• InChIKey: KNRPTWJGDWOHJU-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 233.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.69
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate (CID 159187638) is 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate is CC12CCC(C1)C(C)(C)C2NC(=O)c1nn(C2CCCCC2)c2c1CCCC2.COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2.O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1nn(Cc2ccccc2)c2c1CCCC2.

What is the InChIKey of 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is KNRPTWJGDWOHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4.C25H27N3O4.C24H37N3O/c35-30(29-26-13-7-8-14-28(26)34(33-29)20-23-9-3-1-4-10-23)32-27(31(36)37)19-22-15-17-25(18-16-22)38-21-24-11-5-2-6-12-24;1-32-25(31)21(15-17-11-13-19(29)14-12-17)26-24(30)23-20-9-5-6-10-22(20)28(27-23)16-18-7-3-2-4-8-18;1-23(2)16-13-14-24(3,15-16)22(23)25-21(28)20-18-11-7-8-12-19(18)27(26-20)17-9-5-4-6-10-17/h1-6,9-12,15-18,27H,7-8,13-14,19-21H2,(H,32,35)(H,36,37);2-4,7-8,11-14,21,29H,5-6,9-10,15-16H2,1H3,(H,26,30);16-17,22H,4-15H2,1-3H3,(H,25,28).

What are the key properties of 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate?

2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 1326.69 g/mol, XLogP of 13.06, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;1-cyclohexyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 159187638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).