4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide

C31H34N2O6 — CID 70893415

About 4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide

4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide (PubChem CID 70893415) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide
• PubChem CID: 70893415
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: 4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide
• SMILES: CC(=O)C1=C(O)c2c(O)ccc(-c3ccc(CN4CCCC4)cc3)c2CC1CC1CC(=O)C(C(N)=O)=C(O)C1
• InChI: InChI=1S/C31H34N2O6/c1-17(34)27-21(12-19-13-25(36)29(31(32)39)26(37)14-19)15-23-22(8-9-24(35)28(23)30(27)38)20-6-4-18(5-7-20)16-33-10-2-3-11-33/h4-9,19,21,35-36,38H,2-3,10-16H2,1H3,(H2,32,39)
• InChIKey: IIALXWFTUHJBDO-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 141.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide?

The IUPAC name of 4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide (CID 70893415) is 4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide.

What is the SMILES notation for 4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide?

The canonical SMILES for 4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide is CC(=O)C1=C(O)c2c(O)ccc(-c3ccc(CN4CCCC4)cc3)c2CC1CC1CC(=O)C(C(N)=O)=C(O)C1.

What is the InChIKey of 4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide?

The InChIKey is IIALXWFTUHJBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-17(34)27-21(12-19-13-25(36)29(31(32)39)26(37)14-19)15-23-22(8-9-24(35)28(23)30(27)38)20-6-4-18(5-7-20)16-33-10-2-3-11-33/h4-9,19,21,35-36,38H,2-3,10-16H2,1H3,(H2,32,39).

What are the key properties of 4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide?

4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-acetyl-4,5-dihydroxy-8-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide is sourced from PubChem (CID 70893415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).