4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid

C33H41N7O3 — CID 170438652

About 4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid

4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid (PubChem CID 170438652) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is 4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid
• PubChem CID: 170438652
• Molecular Formula: C33H41N7O3
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.33
• IUPAC Name: 4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid
• SMILES: Cc1cc(N2CCC(N3CCC(N4CCN5c6cc(-c7ccccc7O)nnc6NCC5C4)CC3)CC2)ccc1C(=O)O
• InChI: InChI=1S/C33H41N7O3/c1-22-18-25(6-7-27(22)33(42)43)38-14-8-23(9-15-38)37-12-10-24(11-13-37)39-16-17-40-26(21-39)20-34-32-30(40)19-29(35-36-32)28-4-2-3-5-31(28)41/h2-7,18-19,23-24,26,41H,8-17,20-21H2,1H3,(H,34,36)(H,42,43)
• InChIKey: XMRVSGSPXZBFEO-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 108.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid?

The IUPAC name of 4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid (CID 170438652) is 4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid?

The canonical SMILES for 4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid is Cc1cc(N2CCC(N3CCC(N4CCN5c6cc(-c7ccccc7O)nnc6NCC5C4)CC3)CC2)ccc1C(=O)O.

What is the InChIKey of 4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid?

The InChIKey is XMRVSGSPXZBFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O3/c1-22-18-25(6-7-27(22)33(42)43)38-14-8-23(9-15-38)37-12-10-24(11-13-37)39-16-17-40-26(21-39)20-34-32-30(40)19-29(35-36-32)28-4-2-3-5-31(28)41/h2-7,18-19,23-24,26,41H,8-17,20-21H2,1H3,(H,34,36)(H,42,43).

What are the key properties of 4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid?

4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid has a molecular weight of 583.74 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 170438652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).