1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea

C32H35N5O3 — CID 142137096

About 1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea

1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea (PubChem CID 142137096) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea
• PubChem CID: 142137096
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: 1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea
• SMILES: C=C/C=C(\C=C)NC(=O)Nc1ccc(Oc2ccnc3cc(OC[C@H](C)CN4CCCCC4)c(C#N)cc23)cc1
• InChI: InChI=1S/C32H35N5O3/c1-4-9-25(5-2)35-32(38)36-26-10-12-27(13-11-26)40-30-14-15-34-29-19-31(24(20-33)18-28(29)30)39-22-23(3)21-37-16-7-6-8-17-37/h4-5,9-15,18-19,23H,1-2,6-8,16-17,21-22H2,3H3,(H2,35,36,38)/b25-9+/t23-/m1/s1
• InChIKey: DMYDBNRBCGPTKZ-IGRDWATOSA-N
• XLogP: 6.78
• TPSA: 99.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea?

The IUPAC name of 1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea (CID 142137096) is 1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea.

What is the SMILES notation for 1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea?

The canonical SMILES for 1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea is C=C/C=C(\C=C)NC(=O)Nc1ccc(Oc2ccnc3cc(OC[C@H](C)CN4CCCCC4)c(C#N)cc23)cc1.

What is the InChIKey of 1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea?

The InChIKey is DMYDBNRBCGPTKZ-IGRDWATOSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-4-9-25(5-2)35-32(38)36-26-10-12-27(13-11-26)40-30-14-15-34-29-19-31(24(20-33)18-28(29)30)39-22-23(3)21-37-16-7-6-8-17-37/h4-5,9-15,18-19,23H,1-2,6-8,16-17,21-22H2,3H3,(H2,35,36,38)/b25-9+/t23-/m1/s1.

What are the key properties of 1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea?

1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea has a molecular weight of 537.66 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-cyano-7-[(2R)-2-methyl-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea is sourced from PubChem (CID 142137096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).