(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide

C32H32Cl2N6O4 — CID 11490605

About (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide

(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide (PubChem CID 11490605) has the molecular formula C32H32Cl2N6O4 and a molecular weight of 635.55 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-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-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide
• PubChem CID: 11490605
• Molecular Formula: C32H32Cl2N6O4
• Molecular Weight: 635.55 g/mol
• Exact Mass: 634.19
• IUPAC Name: (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide
• SMILES: CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cn1
• InChI: InChI=1S/C32H32Cl2N6O4/c1-19-15-26(39(3)4)22-7-6-8-27(32(22)37-19)44-18-23-24(33)11-12-25(31(23)34)40(5)30(43)17-36-29(42)14-10-21-9-13-28(35-16-21)38-20(2)41/h6-16H,17-18H2,1-5H3,(H,36,42)(H,35,38,41)/b14-10+
• InChIKey: KXMOCPQLNJCWTL-GXDHUFHOSA-N
• XLogP: 5.64
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-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-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide (CID 11490605) is (E)-3-(6-acetamido-3-pyridinyl)-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-(6-acetamido-3-pyridinyl)-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-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cn1.

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

The InChIKey is KXMOCPQLNJCWTL-GXDHUFHOSA-N. The full InChI is InChI=1S/C32H32Cl2N6O4/c1-19-15-26(39(3)4)22-7-6-8-27(32(22)37-19)44-18-23-24(33)11-12-25(31(23)34)40(5)30(43)17-36-29(42)14-10-21-9-13-28(35-16-21)38-20(2)41/h6-16H,17-18H2,1-5H3,(H,36,42)(H,35,38,41)/b14-10+.

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

(E)-3-(6-acetamido-3-pyridinyl)-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 635.55 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-acetamido-3-pyridinyl)-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 11490605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).