N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide

C26H24ClN5O3 — CID 143337939

About N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide

N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide (PubChem CID 143337939) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide
• PubChem CID: 143337939
• Molecular Formula: C26H24ClN5O3
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.16
• IUPAC Name: N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCC4=CCCC=N4)c(Cl)c3)c2cc1NC(C)=O
• InChI: InChI=1S/C26H24ClN5O3/c1-3-34-25-12-22-20(11-23(25)31-16(2)33)26(17(13-28)14-30-22)32-18-7-8-24(21(27)10-18)35-15-19-6-4-5-9-29-19/h6-12,14H,3-5,15H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: OEEJWFOVTOCJNM-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide?

The IUPAC name of N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide (CID 143337939) is N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide.

What is the SMILES notation for N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide?

The canonical SMILES for N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCC4=CCCC=N4)c(Cl)c3)c2cc1NC(C)=O.

What is the InChIKey of N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide?

The InChIKey is OEEJWFOVTOCJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-3-34-25-12-22-20(11-23(25)31-16(2)33)26(17(13-28)14-30-22)32-18-7-8-24(21(27)10-18)35-15-19-6-4-5-9-29-19/h6-12,14H,3-5,15H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide?

N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide has a molecular weight of 489.96 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(3,4-dihydropyridin-6-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide is sourced from PubChem (CID 143337939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).