(E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide

C36H37Cl2N5O4 — CID 67698954

About (E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide

(E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide (PubChem CID 67698954) has the molecular formula C36H37Cl2N5O4 and a molecular weight of 674.63 g/mol. Its IUPAC name is (E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide
• PubChem CID: 67698954
• Molecular Formula: C36H37Cl2N5O4
• Molecular Weight: 674.63 g/mol
• Exact Mass: 673.22
• IUPAC Name: (E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide
• SMILES: CC(=O)N1CCCc2cc(/C=C/C(=O)NCC(=O)N(C)c3ccc(Cl)c(COc4cccc5c(N(C)C)cc(C)nc45)c3Cl)ccc21
• InChI: InChI=1S/C36H37Cl2N5O4/c1-22-18-31(41(3)4)26-9-6-10-32(36(26)40-22)47-21-27-28(37)13-15-30(35(27)38)42(5)34(46)20-39-33(45)16-12-24-11-14-29-25(19-24)8-7-17-43(29)23(2)44/h6,9-16,18-19H,7-8,17,20-21H2,1-5H3,(H,39,45)/b16-12+
• InChIKey: WUPBJATUEDUPEP-FOWTUZBSSA-N
• XLogP: 6.59
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?

The IUPAC name of (E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide (CID 67698954) is (E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?

The canonical SMILES for (E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide is CC(=O)N1CCCc2cc(/C=C/C(=O)NCC(=O)N(C)c3ccc(Cl)c(COc4cccc5c(N(C)C)cc(C)nc45)c3Cl)ccc21.

What is the InChIKey of (E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?

The InChIKey is WUPBJATUEDUPEP-FOWTUZBSSA-N. The full InChI is InChI=1S/C36H37Cl2N5O4/c1-22-18-31(41(3)4)26-9-6-10-32(36(26)40-22)47-21-27-28(37)13-15-30(35(27)38)42(5)34(46)20-39-33(45)16-12-24-11-14-29-25(19-24)8-7-17-43(29)23(2)44/h6,9-16,18-19H,7-8,17,20-21H2,1-5H3,(H,39,45)/b16-12+.

What are the key properties of (E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide?

(E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 674.63 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 67698954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).