N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide

C34H36Cl2N6O5 — CID 22113284

About N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide

N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide (PubChem CID 22113284) has the molecular formula C34H36Cl2N6O5 and a molecular weight of 679.61 g/mol. Its IUPAC name is N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide.

Molecular Properties

• Compound Name: N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide
• PubChem CID: 22113284
• Molecular Formula: C34H36Cl2N6O5
• Molecular Weight: 679.61 g/mol
• Exact Mass: 678.21
• IUPAC Name: N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide
• SMILES: COc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)N5CCN(C)CC5)c4)c3Cl)cccc12
• InChI: InChI=1S/C34H36Cl2N6O5/c1-21-17-29(46-4)24-9-6-10-28(32(24)38-21)47-20-25-26(35)11-12-27(31(25)36)41(3)30(43)19-37-34(45)39-23-8-5-7-22(18-23)33(44)42-15-13-40(2)14-16-42/h5-12,17-18H,13-16,19-20H2,1-4H3,(H2,37,39,45)
• InChIKey: KSBMPNFSMJCOMS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide?

The IUPAC name of N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide (CID 22113284) is N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide.

What is the SMILES notation for N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide?

The canonical SMILES for N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide is COc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)N5CCN(C)CC5)c4)c3Cl)cccc12.

What is the InChIKey of N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide?

The InChIKey is KSBMPNFSMJCOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N6O5/c1-21-17-29(46-4)24-9-6-10-28(32(24)38-21)47-20-25-26(35)11-12-27(31(25)36)41(3)30(43)19-37-34(45)39-23-8-5-7-22(18-23)33(44)42-15-13-40(2)14-16-42/h5-12,17-18H,13-16,19-20H2,1-4H3,(H2,37,39,45).

What are the key properties of N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide?

N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide has a molecular weight of 679.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoylamino]acetamide is sourced from PubChem (CID 22113284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).