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

C35H33Cl2N7O4 — CID 19603349

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

3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide (PubChem CID 19603349) has the molecular formula C35H33Cl2N7O4 and a molecular weight of 686.60 g/mol. Its IUPAC name is 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-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-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide
• PubChem CID: 19603349
• Molecular Formula: C35H33Cl2N7O4
• Molecular Weight: 686.60 g/mol
• Exact Mass: 685.20
• IUPAC Name: 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide
• SMILES: Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)Nc5ccncc5)c4)c3Cl)c2n1
• InChI: InChI=1S/C35H33Cl2N7O4/c1-21-17-29(43(2)3)25-9-6-10-30(33(25)40-21)48-20-26-27(36)11-12-28(32(26)37)44(4)31(45)19-39-35(47)42-24-8-5-7-22(18-24)34(46)41-23-13-15-38-16-14-23/h5-18H,19-20H2,1-4H3,(H,38,41,46)(H2,39,42,47)
• InChIKey: FQGLYGAWSQXXHR-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.60
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-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-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide (CID 19603349) is 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide is Cc1cc(N(C)C)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-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide?

The InChIKey is FQGLYGAWSQXXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N7O4/c1-21-17-29(43(2)3)25-9-6-10-30(33(25)40-21)48-20-26-27(36)11-12-28(32(26)37)44(4)31(45)19-39-35(47)42-24-8-5-7-22(18-24)34(46)41-23-13-15-38-16-14-23/h5-18H,19-20H2,1-4H3,(H,38,41,46)(H2,39,42,47).

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

3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide has a molecular weight of 686.60 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 19603349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).