N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide

C36H36ClN5O4 — CID 130312748

About N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide

N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide (PubChem CID 130312748) has the molecular formula C36H36ClN5O4 and a molecular weight of 638.17 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

• Compound Name: N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide
• PubChem CID: 130312748
• Molecular Formula: C36H36ClN5O4
• Molecular Weight: 638.17 g/mol
• Exact Mass: 637.25
• IUPAC Name: N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide
• SMILES: Cc1ccccc1COc1ccc(Nc2c(C#N)cnc3cc(OC4CCOC4)c(CNC(=O)C=C4CCNCC4)cc23)cc1Cl
• InChI: InChI=1S/C36H36ClN5O4/c1-23-4-2-3-5-25(23)21-45-33-7-6-28(16-31(33)37)42-36-27(18-38)20-40-32-17-34(46-29-10-13-44-22-29)26(15-30(32)36)19-41-35(43)14-24-8-11-39-12-9-24/h2-7,14-17,20,29,39H,8-13,19,21-22H2,1H3,(H,40,42)(H,41,43)
• InChIKey: XSFLYDUJUKFLAP-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 117.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.17
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide?

The IUPAC name of N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide (CID 130312748) is N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide.

What is the SMILES notation for N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide?

The canonical SMILES for N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide is Cc1ccccc1COc1ccc(Nc2c(C#N)cnc3cc(OC4CCOC4)c(CNC(=O)C=C4CCNCC4)cc23)cc1Cl.

What is the InChIKey of N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide?

The InChIKey is XSFLYDUJUKFLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN5O4/c1-23-4-2-3-5-25(23)21-45-33-7-6-28(16-31(33)37)42-36-27(18-38)20-40-32-17-34(46-29-10-13-44-22-29)26(15-30(32)36)19-41-35(43)14-24-8-11-39-12-9-24/h2-7,14-17,20,29,39H,8-13,19,21-22H2,1H3,(H,40,42)(H,41,43).

What are the key properties of N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide?

N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide has a molecular weight of 638.17 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 130312748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).