1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea

C32H31N5O5 — CID 141473660

About 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea

1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea (PubChem CID 141473660) has the molecular formula C32H31N5O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea
• PubChem CID: 141473660
• Molecular Formula: C32H31N5O5
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.23
• IUPAC Name: 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea
• SMILES: C=CC(=O)N1C=C(Nc2ccc(NC(=O)Nc3ccc(C)c(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2)CC1
• InChI: InChI=1S/C32H31N5O5/c1-5-31(38)37-15-13-24(19-37)34-21-8-10-22(11-9-21)35-32(39)36-23-7-6-20(2)28(16-23)42-27-12-14-33-26-18-30(41-4)29(40-3)17-25(26)27/h5-12,14,16-19,34H,1,13,15H2,2-4H3,(H2,35,36,39)
• InChIKey: JDTNGGUETUVNMJ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea?

The IUPAC name of 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea (CID 141473660) is 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea.

What is the SMILES notation for 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea?

The canonical SMILES for 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea is C=CC(=O)N1C=C(Nc2ccc(NC(=O)Nc3ccc(C)c(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2)CC1.

What is the InChIKey of 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea?

The InChIKey is JDTNGGUETUVNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5/c1-5-31(38)37-15-13-24(19-37)34-21-8-10-22(11-9-21)35-32(39)36-23-7-6-20(2)28(16-23)42-27-12-14-33-26-18-30(41-4)29(40-3)17-25(26)27/h5-12,14,16-19,34H,1,13,15H2,2-4H3,(H2,35,36,39).

What are the key properties of 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea?

1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea has a molecular weight of 565.63 g/mol, XLogP of 6.67, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)amino]phenyl]urea is sourced from PubChem (CID 141473660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).