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

C41H44N2O8 — CID 162811405

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

1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one (PubChem CID 162811405) has the molecular formula C41H44N2O8 and a molecular weight of 692.81 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one.

Molecular Properties

• Compound Name: 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one
• PubChem CID: 162811405
• Molecular Formula: C41H44N2O8
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.31
• IUPAC Name: 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one
• SMILES: COc1cc(CCC(O)C(C(=O)CCc2cc(O)c(O)c(OC)c2)C2(c3ccnc(Nc4ccc5cc(O)ccc5c4)c3)CCCC2)ccc1O
• InChI: InChI=1S/C41H44N2O8/c1-50-36-20-25(5-12-32(36)45)6-13-33(46)39(34(47)14-7-26-19-35(48)40(49)37(21-26)51-2)41(16-3-4-17-41)29-15-18-42-38(24-29)43-30-10-8-28-23-31(44)11-9-27(28)22-30/h5,8-12,15,18-24,33,39,44-46,48-49H,3-4,6-7,13-14,16-17H2,1-2H3,(H,42,43)
• InChIKey: DSZPZFVTDPMBIH-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 161.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	6
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 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one?

The IUPAC name of 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one (CID 162811405) is 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one.

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

The canonical SMILES for 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one is COc1cc(CCC(O)C(C(=O)CCc2cc(O)c(O)c(OC)c2)C2(c3ccnc(Nc4ccc5cc(O)ccc5c4)c3)CCCC2)ccc1O.

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

The InChIKey is DSZPZFVTDPMBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N2O8/c1-50-36-20-25(5-12-32(36)45)6-13-33(46)39(34(47)14-7-26-19-35(48)40(49)37(21-26)51-2)41(16-3-4-17-41)29-15-18-42-38(24-29)43-30-10-8-28-23-31(44)11-9-27(28)22-30/h5,8-12,15,18-24,33,39,44-46,48-49H,3-4,6-7,13-14,16-17H2,1-2H3,(H,42,43).

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

1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one has a molecular weight of 692.81 g/mol, XLogP of 7.44, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]cyclopentyl]heptan-3-one is sourced from PubChem (CID 162811405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).