7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile

C32H36N4O6S — CID 69255583

About 7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile

7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile (PubChem CID 69255583) has the molecular formula C32H36N4O6S and a molecular weight of 604.73 g/mol. Its IUPAC name is 7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
• PubChem CID: 69255583
• Molecular Formula: C32H36N4O6S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.24
• IUPAC Name: 7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
• SMILES: COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCCCN(C)C1CCS(O)(O)C1
• InChI: InChI=1S/C32H36N4O6S/c1-36(24-13-16-43(37,38)21-24)14-6-15-41-31-18-27-26(17-30(31)40-3)32(22(19-33)20-34-27)35-23-9-11-25(12-10-23)42-29-8-5-4-7-28(29)39-2/h4-5,7-12,17-18,20,24,37-38H,6,13-16,21H2,1-3H3,(H,34,35)
• InChIKey: QMVTVRSUVCHMFA-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 129.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile?

The IUPAC name of 7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile (CID 69255583) is 7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile.

What is the SMILES notation for 7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile?

The canonical SMILES for 7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCCCN(C)C1CCS(O)(O)C1.

What is the InChIKey of 7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile?

The InChIKey is QMVTVRSUVCHMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6S/c1-36(24-13-16-43(37,38)21-24)14-6-15-41-31-18-27-26(17-30(31)40-3)32(22(19-33)20-34-27)35-23-9-11-25(12-10-23)42-29-8-5-4-7-28(29)39-2/h4-5,7-12,17-18,20,24,37-38H,6,13-16,21H2,1-3H3,(H,34,35).

What are the key properties of 7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile?

7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile has a molecular weight of 604.73 g/mol, XLogP of 6.88, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 69255583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).