5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol

C44H48N4O4 — CID 142818250

About 5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol

5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol (PubChem CID 142818250) has the molecular formula C44H48N4O4 and a molecular weight of 696.89 g/mol. Its IUPAC name is 5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol.

Molecular Properties

• Compound Name: 5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol
• PubChem CID: 142818250
• Molecular Formula: C44H48N4O4
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.37
• IUPAC Name: 5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol
• SMILES: COc1cc(-c2cc(CN(c3ccccc3)C3CCN(Cc4ccnc(-c5cc(O)c(O)c(C6CC6)c5)c4)CC3)ccn2)cc(C2CCC2)c1OC
• InChI: InChI=1S/C44H48N4O4/c1-51-42-26-34(24-38(44(42)52-2)31-7-6-8-31)40-22-30(14-18-46-40)28-48(35-9-4-3-5-10-35)36-15-19-47(20-16-36)27-29-13-17-45-39(21-29)33-23-37(32-11-12-32)43(50)41(49)25-33/h3-5,9-10,13-14,17-18,21-26,31-32,36,49-50H,6-8,11-12,15-16,19-20,27-28H2,1-2H3
• InChIKey: VVFBGLCVOFRHQB-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 91.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol?

The IUPAC name of 5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol (CID 142818250) is 5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol.

What is the SMILES notation for 5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol?

The canonical SMILES for 5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol is COc1cc(-c2cc(CN(c3ccccc3)C3CCN(Cc4ccnc(-c5cc(O)c(O)c(C6CC6)c5)c4)CC3)ccn2)cc(C2CCC2)c1OC.

What is the InChIKey of 5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol?

The InChIKey is VVFBGLCVOFRHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O4/c1-51-42-26-34(24-38(44(42)52-2)31-7-6-8-31)40-22-30(14-18-46-40)28-48(35-9-4-3-5-10-35)36-15-19-47(20-16-36)27-29-13-17-45-39(21-29)33-23-37(32-11-12-32)43(50)41(49)25-33/h3-5,9-10,13-14,17-18,21-26,31-32,36,49-50H,6-8,11-12,15-16,19-20,27-28H2,1-2H3.

What are the key properties of 5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol?

5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol has a molecular weight of 696.89 g/mol, XLogP of 9.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol is sourced from PubChem (CID 142818250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).