N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide

C29H25N5O5 — CID 150927868

About N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide

N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide (PubChem CID 150927868) has the molecular formula C29H25N5O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide.

Molecular Properties

• Compound Name: N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide
• PubChem CID: 150927868
• Molecular Formula: C29H25N5O5
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)N(NC=O)c4ccccc4-n4cccc4)cc3)c2cc1OC
• InChI: InChI=1S/C29H25N5O5/c1-37-27-17-22-23(18-28(27)38-2)30-14-13-26(22)39-21-11-9-20(10-12-21)32-29(36)34(31-19-35)25-8-4-3-7-24(25)33-15-5-6-16-33/h3-19H,1-2H3,(H,31,35)(H,32,36)
• InChIKey: LFJYPKPSQAPFLU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide?

The IUPAC name of N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide (CID 150927868) is N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide.

What is the SMILES notation for N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide?

The canonical SMILES for N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide is COc1cc2nccc(Oc3ccc(NC(=O)N(NC=O)c4ccccc4-n4cccc4)cc3)c2cc1OC.

What is the InChIKey of N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide?

The InChIKey is LFJYPKPSQAPFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O5/c1-37-27-17-22-23(18-28(27)38-2)30-14-13-26(22)39-21-11-9-20(10-12-21)32-29(36)34(31-19-35)25-8-4-3-7-24(25)33-15-5-6-16-33/h3-19H,1-2H3,(H,31,35)(H,32,36).

What are the key properties of N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide?

N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide has a molecular weight of 523.55 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]-2-pyrrol-1-ylanilino]formamide is sourced from PubChem (CID 150927868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).