N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide

C29H24Cl2N6O3 — CID 18704944

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

N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 18704944) has the molecular formula C29H24Cl2N6O3 and a molecular weight of 575.46 g/mol. Its IUPAC name is N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide
• PubChem CID: 18704944
• Molecular Formula: C29H24Cl2N6O3
• Molecular Weight: 575.46 g/mol
• Exact Mass: 574.13
• IUPAC Name: N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide
• SMILES: Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)c4ccncc4)c3Cl)c2n1
• InChI: InChI=1S/C29H24Cl2N6O3/c1-18-14-24(37-13-12-33-17-37)20-4-3-5-25(28(20)35-18)40-16-21-22(30)6-7-23(27(21)31)36(2)26(38)15-34-29(39)19-8-10-32-11-9-19/h3-14,17H,15-16H2,1-2H3,(H,34,39)
• InChIKey: RQIHPWWFCIIAQX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.46
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide (CID 18704944) is N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide.

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

The canonical SMILES for N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide is Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)c4ccncc4)c3Cl)c2n1.

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

The InChIKey is RQIHPWWFCIIAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N6O3/c1-18-14-24(37-13-12-33-17-37)20-4-3-5-25(28(20)35-18)40-16-21-22(30)6-7-23(27(21)31)36(2)26(38)15-34-29(39)19-8-10-32-11-9-19/h3-14,17H,15-16H2,1-2H3,(H,34,39).

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

N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 575.46 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 18704944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).