[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate

C39H44FN3O4 — CID 59224380

About [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 59224380) has the molecular formula C39H44FN3O4 and a molecular weight of 637.80 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 59224380
• Molecular Formula: C39H44FN3O4
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.33
• IUPAC Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate
• SMILES: COc1cc(OC(=O)N(CCN(C)C)Cc2ccccc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
• InChI: InChI=1S/C39H44FN3O4/c1-26-13-14-29(40)21-35(26)46-25-33-31(17-18-34-37(33)27(2)23-39(3,4)41-34)32-16-15-30(22-36(32)45-7)47-38(44)43(20-19-42(5)6)24-28-11-9-8-10-12-28/h8-18,21-23,41H,19-20,24-25H2,1-7H3
• InChIKey: UQZISLVYXLJWFS-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate?

The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate (CID 59224380) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate.

What is the SMILES notation for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate?

The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate is COc1cc(OC(=O)N(CCN(C)C)Cc2ccccc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.

What is the InChIKey of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate?

The InChIKey is UQZISLVYXLJWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN3O4/c1-26-13-14-29(40)21-35(26)46-25-33-31(17-18-34-37(33)27(2)23-39(3,4)41-34)32-16-15-30(22-36(32)45-7)47-38(44)43(20-19-42(5)6)24-28-11-9-8-10-12-28/h8-18,21-23,41H,19-20,24-25H2,1-7H3.

What are the key properties of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate?

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 637.80 g/mol, XLogP of 8.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 59224380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).