3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide

C36H30Cl2N8O4 — CID 11377538

About 3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide

3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide (PubChem CID 11377538) has the molecular formula C36H30Cl2N8O4 and a molecular weight of 709.59 g/mol. Its IUPAC name is 3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide
• PubChem CID: 11377538
• Molecular Formula: C36H30Cl2N8O4
• Molecular Weight: 709.59 g/mol
• Exact Mass: 708.18
• IUPAC Name: 3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide
• SMILES: Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)Nc5ccncc5)c4)c3Cl)c2n1
• InChI: InChI=1S/C36H30Cl2N8O4/c1-22-17-30(46-16-15-40-21-46)26-7-4-8-31(34(26)42-22)50-20-27-28(37)9-10-29(33(27)38)45(2)32(47)19-41-36(49)44-25-6-3-5-23(18-25)35(48)43-24-11-13-39-14-12-24/h3-18,21H,19-20H2,1-2H3,(H,39,43,48)(H2,41,44,49)
• InChIKey: KWLMDTIVIWDWFT-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 143.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.59
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide?

The IUPAC name of 3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide (CID 11377538) is 3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide.

What is the SMILES notation for 3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide?

The canonical SMILES for 3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide is Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)Nc5ccncc5)c4)c3Cl)c2n1.

What is the InChIKey of 3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide?

The InChIKey is KWLMDTIVIWDWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2N8O4/c1-22-17-30(46-16-15-40-21-46)26-7-4-8-31(34(26)42-22)50-20-27-28(37)9-10-29(33(27)38)45(2)32(47)19-41-36(49)44-25-6-3-5-23(18-25)35(48)43-24-11-13-39-14-12-24/h3-18,21H,19-20H2,1-2H3,(H,39,43,48)(H2,41,44,49).

What are the key properties of 3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide?

3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide has a molecular weight of 709.59 g/mol, XLogP of 7.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 11377538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).