4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide

C34H30Cl2N6O4 — CID 67701585

About 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide

4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 67701585) has the molecular formula C34H30Cl2N6O4 and a molecular weight of 657.56 g/mol. Its IUPAC name is 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
• PubChem CID: 67701585
• Molecular Formula: C34H30Cl2N6O4
• Molecular Weight: 657.56 g/mol
• Exact Mass: 656.17
• IUPAC Name: 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
• SMILES: Cc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)Nc2ccc(C(=O)NCc3ccncc3)cc2)c1Cl
• InChI: InChI=1S/C34H30Cl2N6O4/c1-21-30(17-24-5-3-4-6-28(24)40-21)46-20-26-27(35)11-12-29(32(26)36)42(2)31(43)19-39-34(45)41-25-9-7-23(8-10-25)33(44)38-18-22-13-15-37-16-14-22/h3-17H,18-20H2,1-2H3,(H,38,44)(H2,39,41,45)
• InChIKey: WSBCJEFUCWZXJW-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.56
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide?

The IUPAC name of 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide (CID 67701585) is 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide.

What is the SMILES notation for 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide?

The canonical SMILES for 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide is Cc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)Nc2ccc(C(=O)NCc3ccncc3)cc2)c1Cl.

What is the InChIKey of 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide?

The InChIKey is WSBCJEFUCWZXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N6O4/c1-21-30(17-24-5-3-4-6-28(24)40-21)46-20-26-27(35)11-12-29(32(26)36)42(2)31(43)19-39-34(45)41-25-9-7-23(8-10-25)33(44)38-18-22-13-15-37-16-14-22/h3-17H,18-20H2,1-2H3,(H,38,44)(H2,39,41,45).

What are the key properties of 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide?

4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 657.56 g/mol, XLogP of 6.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 67701585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).