3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide

C35H39Cl2N5O7 — CID 67597774

About 3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide

3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide (PubChem CID 67597774) has the molecular formula C35H39Cl2N5O7 and a molecular weight of 712.63 g/mol. Its IUPAC name is 3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide
• PubChem CID: 67597774
• Molecular Formula: C35H39Cl2N5O7
• Molecular Weight: 712.63 g/mol
• Exact Mass: 711.22
• IUPAC Name: 3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide
• SMILES: COCCN(CCOC)C(=O)c1cccc(-c2ccc3nc(C)c(OCc4c(Cl)cccc4Cl)c(OC)c3c2N(C)C(=O)CNC(N)=O)c1
• InChI: InChI=1S/C35H39Cl2N5O7/c1-21-32(49-20-25-26(36)10-7-11-27(25)37)33(48-5)30-28(40-21)13-12-24(31(30)41(2)29(43)19-39-35(38)45)22-8-6-9-23(18-22)34(44)42(14-16-46-3)15-17-47-4/h6-13,18H,14-17,19-20H2,1-5H3,(H3,38,39,45)
• InChIKey: JWDGWPMKGITUPS-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 145.55 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	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide?

The IUPAC name of 3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide (CID 67597774) is 3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide.

What is the SMILES notation for 3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide?

The canonical SMILES for 3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide is COCCN(CCOC)C(=O)c1cccc(-c2ccc3nc(C)c(OCc4c(Cl)cccc4Cl)c(OC)c3c2N(C)C(=O)CNC(N)=O)c1.

What is the InChIKey of 3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide?

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

What are the key properties of 3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide?

3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide has a molecular weight of 712.63 g/mol, XLogP of 5.47, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-(carbamoylamino)acetyl]-methylamino]-3-[(2,6-dichlorophenyl)methoxy]-4-methoxy-2-methylquinolin-6-yl]-N,N-bis(2-methoxyethyl)benzamide is sourced from PubChem (CID 67597774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).