4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C31H40N2O7 — CID 163117694

About 4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 163117694) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is 4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

• Compound Name: 4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
• PubChem CID: 163117694
• Molecular Formula: C31H40N2O7
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.28
• IUPAC Name: 4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
• SMILES: COc1cc(CCC(O)C(C(=O)CCc2cc(O)c(O)c(OC)c2)C2(C3=CCNC(N)=C3)CCCC2)ccc1O
• InChI: InChI=1S/C31H40N2O7/c1-39-26-16-19(5-8-22(26)34)6-9-23(35)29(31(12-3-4-13-31)21-11-14-33-28(32)18-21)24(36)10-7-20-15-25(37)30(38)27(17-20)40-2/h5,8,11,15-18,23,29,33-35,37-38H,3-4,6-7,9-10,12-14,32H2,1-2H3
• InChIKey: AKHPEDYZTJBWTG-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 154.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	3.82
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The IUPAC name of 4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 163117694) is 4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

What is the SMILES notation for 4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The canonical SMILES for 4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CCC(O)C(C(=O)CCc2cc(O)c(O)c(OC)c2)C2(C3=CCNC(N)=C3)CCCC2)ccc1O.

What is the InChIKey of 4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The InChIKey is AKHPEDYZTJBWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-39-26-16-19(5-8-22(26)34)6-9-23(35)29(31(12-3-4-13-31)21-11-14-33-28(32)18-21)24(36)10-7-20-15-25(37)30(38)27(17-20)40-2/h5,8,11,15-18,23,29,33-35,37-38H,3-4,6-7,9-10,12-14,32H2,1-2H3.

What are the key properties of 4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 552.67 g/mol, XLogP of 3.82, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 163117694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).