4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

C31H31N5O4 — CID 121273727

About 4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 121273727) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
• PubChem CID: 121273727
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: 4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=O)N(CCCN1CCOCC1)c1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
• InChI: InChI=1S/C31H31N5O4/c1-2-30(37)36(17-5-16-35-18-20-39-21-19-35)24-9-12-27-26(22-24)28(13-15-32-27)40-25-10-7-23(8-11-25)31(38)34-29-6-3-4-14-33-29/h2-4,6-15,22H,1,5,16-21H2,(H,33,34,38)
• InChIKey: LGBDUTHGIBTZKC-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
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 4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 121273727) is 4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is C=CC(=O)N(CCCN1CCOCC1)c1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1.

What is the InChIKey of 4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?

The InChIKey is LGBDUTHGIBTZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-2-30(37)36(17-5-16-35-18-20-39-21-19-35)24-9-12-27-26(22-24)28(13-15-32-27)40-25-10-7-23(8-11-25)31(38)34-29-6-3-4-14-33-29/h2-4,6-15,22H,1,5,16-21H2,(H,33,34,38).

What are the key properties of 4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?

4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 537.62 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-morpholin-4-ylpropyl(prop-2-enoyl)amino]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121273727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).