4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C43H49N3O7 — CID 162791756

About 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 162791756) has the molecular formula C43H49N3O7 and a molecular weight of 719.88 g/mol. Its IUPAC name is 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

• Compound Name: 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
• PubChem CID: 162791756
• Molecular Formula: C43H49N3O7
• Molecular Weight: 719.88 g/mol
• Exact Mass: 719.36
• IUPAC Name: 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)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(c3ccnc(N)c3)C(Cc3ccccc3)CCC2Cc2ccc[nH]2)ccc1O
• InChI: InChI=1S/C43H49N3O7/c1-52-38-23-28(10-15-34(38)47)11-16-35(48)41(36(49)17-12-29-22-37(50)42(51)39(24-29)53-2)43(32-18-20-46-40(44)26-32)30(21-27-7-4-3-5-8-27)13-14-31(43)25-33-9-6-19-45-33/h3-10,15,18-20,22-24,26,30-31,35,41,45,47-48,50-51H,11-14,16-17,21,25H2,1-2H3,(H2,44,46)
• InChIKey: ZASCFVABPFAXGJ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 171.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.88
LogP ≤ 5	6.69
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-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The IUPAC name of 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 162791756) is 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)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-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The canonical SMILES for 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)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(c3ccnc(N)c3)C(Cc3ccccc3)CCC2Cc2ccc[nH]2)ccc1O.

What is the InChIKey of 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The InChIKey is ZASCFVABPFAXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O7/c1-52-38-23-28(10-15-34(38)47)11-16-35(48)41(36(49)17-12-29-22-37(50)42(51)39(24-29)53-2)43(32-18-20-46-40(44)26-32)30(21-27-7-4-3-5-8-27)13-14-31(43)25-33-9-6-19-45-33/h3-10,15,18-20,22-24,26,30-31,35,41,45,47-48,50-51H,11-14,16-17,21,25H2,1-2H3,(H2,44,46).

What are the key properties of 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 719.88 g/mol, XLogP of 6.69, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 162791756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).