3-cyclobutyl-5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dihydroxyphenyl)-4-pyridinyl]methyl]-2,3-dimethoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol

C45H50N4O6 — CID 142818290

About 3-cyclobutyl-5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dihydroxyphenyl)-4-pyridinyl]methyl]-2,3-dimethoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol

3-cyclobutyl-5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dihydroxyphenyl)-4-pyridinyl]methyl]-2,3-dimethoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol (PubChem CID 142818290) has the molecular formula C45H50N4O6 and a molecular weight of 742.92 g/mol. Its IUPAC name is 3-cyclobutyl-5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dihydroxyphenyl)-4-pyridinyl]methyl]-2,3-dimethoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-cyclobutyl-5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dihydroxyphenyl)-4-pyridinyl]methyl]-2,3-dimethoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol
• PubChem CID: 142818290
• Molecular Formula: C45H50N4O6
• Molecular Weight: 742.92 g/mol
• Exact Mass: 742.37
• IUPAC Name: 3-cyclobutyl-5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dihydroxyphenyl)-4-pyridinyl]methyl]-2,3-dimethoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol
• SMILES: COc1cccc(N(Cc2ccnc(-c3cc(O)c(O)c(C4CCC4)c3)c2)C2CCN(Cc3ccnc(-c4cc(O)c(O)c(C5CCC5)c4)c3)CC2)c1OC
• InChI: InChI=1S/C45H50N4O6/c1-54-42-11-5-10-39(45(42)55-2)49(27-29-13-17-47-38(21-29)33-23-36(31-8-4-9-31)44(53)41(51)25-33)34-14-18-48(19-15-34)26-28-12-16-46-37(20-28)32-22-35(30-6-3-7-30)43(52)40(50)24-32/h5,10-13,16-17,20-25,30-31,34,50-53H,3-4,6-9,14-15,18-19,26-27H2,1-2H3
• InChIKey: DVAOJSRSDOHZMV-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 131.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.92
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 3-cyclobutyl-5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dihydroxyphenyl)-4-pyridinyl]methyl]-2,3-dimethoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol?

The IUPAC name of 3-cyclobutyl-5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dihydroxyphenyl)-4-pyridinyl]methyl]-2,3-dimethoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol (CID 142818290) is 3-cyclobutyl-5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dihydroxyphenyl)-4-pyridinyl]methyl]-2,3-dimethoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol.

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

The canonical SMILES for 3-cyclobutyl-5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dihydroxyphenyl)-4-pyridinyl]methyl]-2,3-dimethoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol is COc1cccc(N(Cc2ccnc(-c3cc(O)c(O)c(C4CCC4)c3)c2)C2CCN(Cc3ccnc(-c4cc(O)c(O)c(C5CCC5)c4)c3)CC2)c1OC.

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

The InChIKey is DVAOJSRSDOHZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N4O6/c1-54-42-11-5-10-39(45(42)55-2)49(27-29-13-17-47-38(21-29)33-23-36(31-8-4-9-31)44(53)41(51)25-33)34-14-18-48(19-15-34)26-28-12-16-46-37(20-28)32-22-35(30-6-3-7-30)43(52)40(50)24-32/h5,10-13,16-17,20-25,30-31,34,50-53H,3-4,6-9,14-15,18-19,26-27H2,1-2H3.

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

3-cyclobutyl-5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dihydroxyphenyl)-4-pyridinyl]methyl]-2,3-dimethoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol has a molecular weight of 742.92 g/mol, XLogP of 8.86, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dihydroxyphenyl)-4-pyridinyl]methyl]-2,3-dimethoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol is sourced from PubChem (CID 142818290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).