7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile

C32H34N4O5 — CID 58651257

About 7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile

7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile (PubChem CID 58651257) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
• PubChem CID: 58651257
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: 7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
• SMILES: COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCCCN1CCC[C@@H]1CO
• InChI: InChI=1S/C32H34N4O5/c1-38-28-8-3-4-9-29(28)41-25-12-10-23(11-13-25)35-32-22(19-33)20-34-27-18-31(30(39-2)17-26(27)32)40-16-6-15-36-14-5-7-24(36)21-37/h3-4,8-13,17-18,20,24,37H,5-7,14-16,21H2,1-2H3,(H,34,35)/t24-/m1/s1
• InChIKey: VCKZCCKKEORBIR-XMMPIXPASA-N
• XLogP: 5.89
• TPSA: 109.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile (CID 58651257) is 7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile.

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

The canonical SMILES for 7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCCCN1CCC[C@@H]1CO.

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

The InChIKey is VCKZCCKKEORBIR-XMMPIXPASA-N. The full InChI is InChI=1S/C32H34N4O5/c1-38-28-8-3-4-9-29(28)41-25-12-10-23(11-13-25)35-32-22(19-33)20-34-27-18-31(30(39-2)17-26(27)32)40-16-6-15-36-14-5-7-24(36)21-37/h3-4,8-13,17-18,20,24,37H,5-7,14-16,21H2,1-2H3,(H,34,35)/t24-/m1/s1.

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

7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile has a molecular weight of 554.65 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 58651257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).