methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate

C31H32N2O5 — CID 126696176

About methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate

methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126696176) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
• PubChem CID: 126696176
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
• SMILES: COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)CCCCO)nccc2c1
• InChI: InChI=1S/C31H32N2O5/c1-21-18-24(12-14-28(21)37-2)23-9-7-22(8-10-23)20-33(29(35)6-4-5-17-34)30-27-13-11-26(31(36)38-3)19-25(27)15-16-32-30/h7-16,18-19,34H,4-6,17,20H2,1-3H3
• InChIKey: GLVRMMFLJAAHRJ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?

The IUPAC name of methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126696176) is methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

What is the SMILES notation for methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?

The canonical SMILES for methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)CCCCO)nccc2c1.

What is the InChIKey of methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?

The InChIKey is GLVRMMFLJAAHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-21-18-24(12-14-28(21)37-2)23-9-7-22(8-10-23)20-33(29(35)6-4-5-17-34)30-27-13-11-26(31(36)38-3)19-25(27)15-16-32-30/h7-16,18-19,34H,4-6,17,20H2,1-3H3.

What are the key properties of methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?

methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126696176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).