1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one

C38H50N2O7 — CID 162862810

About 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one

1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one (PubChem CID 162862810) has the molecular formula C38H50N2O7 and a molecular weight of 646.82 g/mol. Its IUPAC name is 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one.

Molecular Properties

• Compound Name: 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one
• PubChem CID: 162862810
• Molecular Formula: C38H50N2O7
• Molecular Weight: 646.82 g/mol
• Exact Mass: 646.36
• IUPAC Name: 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one
• SMILES: NCOc1cc(CCC(=O)CC(O)CC(CC2(c3ccccc3)CCCCC2)c2cc(O)c(O)c(OC3CCNCC3)c2)ccc1O
• InChI: InChI=1S/C38H50N2O7/c39-25-46-35-19-26(10-12-33(35)43)9-11-30(41)23-31(42)20-28(24-38(15-5-2-6-16-38)29-7-3-1-4-8-29)27-21-34(44)37(45)36(22-27)47-32-13-17-40-18-14-32/h1,3-4,7-8,10,12,19,21-22,28,31-32,40,42-45H,2,5-6,9,11,13-18,20,23-25,39H2
• InChIKey: GRRUUTDFASWPQM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 154.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.82
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one?

The IUPAC name of 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one (CID 162862810) is 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one.

What is the SMILES notation for 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one?

The canonical SMILES for 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one is NCOc1cc(CCC(=O)CC(O)CC(CC2(c3ccccc3)CCCCC2)c2cc(O)c(O)c(OC3CCNCC3)c2)ccc1O.

What is the InChIKey of 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one?

The InChIKey is GRRUUTDFASWPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O7/c39-25-46-35-19-26(10-12-33(35)43)9-11-30(41)23-31(42)20-28(24-38(15-5-2-6-16-38)29-7-3-1-4-8-29)27-21-34(44)37(45)36(22-27)47-32-13-17-40-18-14-32/h1,3-4,7-8,10,12,19,21-22,28,31-32,40,42-45H,2,5-6,9,11,13-18,20,23-25,39H2.

What are the key properties of 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one?

1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one has a molecular weight of 646.82 g/mol, XLogP of 5.95, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-piperidin-4-yloxyphenyl)-5-hydroxy-8-(1-phenylcyclohexyl)octan-3-one is sourced from PubChem (CID 162862810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).