methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C28H31N5O5 — CID 168564249

About methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564249) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
• PubChem CID: 168564249
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(Nc2cc(-c3n[nH]c(=O)c4ccccc34)ccc2N2CCCCCC2)C(=O)N(CCO)C1
• InChI: InChI=1S/C28H31N5O5/c1-38-28(37)21-17-33(14-15-34)27(36)25(21)29-22-16-18(10-11-23(22)32-12-6-2-3-7-13-32)24-19-8-4-5-9-20(19)26(35)31-30-24/h4-5,8-11,16,29,34H,2-3,6-7,12-15,17H2,1H3,(H,31,35)
• InChIKey: HCYOJCZNRHGRCW-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 127.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The IUPAC name of methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564249) is methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(-c3n[nH]c(=O)c4ccccc34)ccc2N2CCCCCC2)C(=O)N(CCO)C1.

What is the InChIKey of methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The InChIKey is HCYOJCZNRHGRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-38-28(37)21-17-33(14-15-34)27(36)25(21)29-22-16-18(10-11-23(22)32-12-6-2-3-7-13-32)24-19-8-4-5-9-20(19)26(35)31-30-24/h4-5,8-11,16,29,34H,2-3,6-7,12-15,17H2,1H3,(H,31,35).

What are the key properties of methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 517.59 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).