N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide

C36H36Cl2N6O3 — CID 89496111

About N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide

N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 89496111) has the molecular formula C36H36Cl2N6O3 and a molecular weight of 671.63 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
• PubChem CID: 89496111
• Molecular Formula: C36H36Cl2N6O3
• Molecular Weight: 671.63 g/mol
• Exact Mass: 670.22
• IUPAC Name: N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
• SMILES: CN1CCC(Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ccccc5Cl)c(Cl)c4)c3cc2NC(=O)C=C2CCNCC2)CC1
• InChI: InChI=1S/C36H36Cl2N6O3/c1-44-14-10-27(11-15-44)47-34-19-31-28(18-32(34)43-35(45)16-23-8-12-40-13-9-23)36(25(20-39)21-41-31)42-26-6-7-33(30(38)17-26)46-22-24-4-2-3-5-29(24)37/h2-7,16-19,21,27,40H,8-15,22H2,1H3,(H,41,42)(H,43,45)
• InChIKey: CKWKCSZUXPYMFL-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 111.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.63
LogP ≤ 5	7.46
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-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The IUPAC name of N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 89496111) is N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The canonical SMILES for N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide is CN1CCC(Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ccccc5Cl)c(Cl)c4)c3cc2NC(=O)C=C2CCNCC2)CC1.

What is the InChIKey of N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The InChIKey is CKWKCSZUXPYMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2N6O3/c1-44-14-10-27(11-15-44)47-34-19-31-28(18-32(34)43-35(45)16-23-8-12-40-13-9-23)36(25(20-39)21-41-31)42-26-6-7-33(30(38)17-26)46-22-24-4-2-3-5-29(24)37/h2-7,16-19,21,27,40H,8-15,22H2,1H3,(H,41,42)(H,43,45).

What are the key properties of N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 671.63 g/mol, XLogP of 7.46, 9 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-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 89496111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).