3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide

C35H39Cl2N5O7 — CID 70180693

About 3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide

3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide (PubChem CID 70180693) has the molecular formula C35H39Cl2N5O7 and a molecular weight of 712.63 g/mol. Its IUPAC name is 3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide
• PubChem CID: 70180693
• Molecular Formula: C35H39Cl2N5O7
• Molecular Weight: 712.63 g/mol
• Exact Mass: 711.22
• IUPAC Name: 3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide
• SMILES: COCCN(CCOC)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OC)cc(C)nc34)c2Cl)c1
• InChI: InChI=1S/C35H39Cl2N5O7/c1-22-18-30(48-5)25-10-7-11-29(33(25)39-22)49-21-26-27(36)12-13-28(32(26)37)41(2)31(43)20-38-35(45)40-24-9-6-8-23(19-24)34(44)42(14-16-46-3)15-17-47-4/h6-13,18-19H,14-17,20-21H2,1-5H3,(H2,38,40,45)
• InChIKey: OHWFMYWQRFGBSU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 131.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.63
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide?

The IUPAC name of 3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide (CID 70180693) is 3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide.

What is the SMILES notation for 3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide?

The canonical SMILES for 3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide is COCCN(CCOC)C(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OC)cc(C)nc34)c2Cl)c1.

What is the InChIKey of 3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide?

The InChIKey is OHWFMYWQRFGBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N5O7/c1-22-18-30(48-5)25-10-7-11-29(33(25)39-22)49-21-26-27(36)12-13-28(32(26)37)41(2)31(43)20-38-35(45)40-24-9-6-8-23(19-24)34(44)42(14-16-46-3)15-17-47-4/h6-13,18-19H,14-17,20-21H2,1-5H3,(H2,38,40,45).

What are the key properties of 3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide?

3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide has a molecular weight of 712.63 g/mol, XLogP of 5.96, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]carbamoylamino]-N,N-bis(2-methoxyethyl)benzamide is sourced from PubChem (CID 70180693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).