7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile

C33H31N7O5 — CID 169230721

About 7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile

7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile (PubChem CID 169230721) has the molecular formula C33H31N7O5 and a molecular weight of 605.66 g/mol. Its IUPAC name is 7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile
• PubChem CID: 169230721
• Molecular Formula: C33H31N7O5
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.24
• IUPAC Name: 7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4OC)c(C#N)cnc3cc2OC)CC1
• InChI: InChI=1S/C33H31N7O5/c1-5-32(41)39-9-6-22(7-10-39)44-30-14-24-25(15-29(30)43-4)35-18-21(17-34)33(24)38-26-12-20(2)27(16-28(26)42-3)45-23-8-11-40-31(13-23)36-19-37-40/h5,8,11-16,18-19,22H,1,6-7,9-10H2,2-4H3,(H,35,38)
• InChIKey: JRGDKEFRYWNHGV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 136.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile?

The IUPAC name of 7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile (CID 169230721) is 7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile.

What is the SMILES notation for 7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile?

The canonical SMILES for 7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4OC)c(C#N)cnc3cc2OC)CC1.

What is the InChIKey of 7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile?

The InChIKey is JRGDKEFRYWNHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O5/c1-5-32(41)39-9-6-22(7-10-39)44-30-14-24-25(15-29(30)43-4)35-18-21(17-34)33(24)38-26-12-20(2)27(16-28(26)42-3)45-23-8-11-40-31(13-23)36-19-37-40/h5,8,11-16,18-19,22H,1,6-7,9-10H2,2-4H3,(H,35,38).

What are the key properties of 7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile?

7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile has a molecular weight of 605.66 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile is sourced from PubChem (CID 169230721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).