[4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate

C38H43N3O5S — CID 67446907

IUPAC[4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate
SMILESCOc1cc(OC(=O)N(CCN(C)C)Cc2ccccc2)ccc1-c1ccc2c(c1C(O)C(=O)c1ccc(C)s1)C(C)=CC(C)(C)N2
InChIInChI=1S/C38H43N3O5S/c1-24-22-38(3,4)39-30-17-16-29(34(33(24)30)36(43)35(42)32-18-13-25(2)47-32)28-15-14-27(21-31(28)45-7)46-37(44)41(20-19-40(5)6)23-26-11-9-8-10-12-26/h8-18,21-22,36,39,43H,19-20,23H2,1-7H3
InChIKeyXMAQXDXHPYHLSZ-UHFFFAOYSA-N
MW653.85 g/mol
LogP7.82
Rot. Bonds11

About [4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate

[4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 67446907) has the molecular formula C38H43N3O5S and a molecular weight of 653.85 g/mol. Its IUPAC name is [4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Name[4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate
PubChem CID67446907
Molecular FormulaC38H43N3O5S
Molecular Weight653.85 g/mol
Exact Mass653.29
IUPAC Name[4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate
SMILESCOc1cc(OC(=O)N(CCN(C)C)Cc2ccccc2)ccc1-c1ccc2c(c1C(O)C(=O)c1ccc(C)s1)C(C)=CC(C)(C)N2
InChIInChI=1S/C38H43N3O5S/c1-24-22-38(3,4)39-30-17-16-29(34(33(24)30)36(43)35(42)32-18-13-25(2)47-32)28-15-14-27(21-31(28)45-7)46-37(44)41(20-19-40(5)6)23-26-11-9-8-10-12-26/h8-18,21-22,36,39,43H,19-20,23H2,1-7H3
InChIKeyXMAQXDXHPYHLSZ-UHFFFAOYSA-N
XLogP7.82
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of [4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate (CID 67446907) is [4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-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-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for [4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-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(c1C(O)C(=O)c1ccc(C)s1)C(C)=CC(C)(C)N2.
What is the InChIKey of [4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is XMAQXDXHPYHLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O5S/c1-24-22-38(3,4)39-30-17-16-29(34(33(24)30)36(43)35(42)32-18-13-25(2)47-32)28-15-14-27(21-31(28)45-7)46-37(44)41(20-19-40(5)6)23-26-11-9-8-10-12-26/h8-18,21-22,36,39,43H,19-20,23H2,1-7H3.
What are the key properties of [4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate?
[4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 653.85 g/mol, XLogP of 7.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[1-hydroxy-2-(5-methylthiophen-2-yl)-2-oxoethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] N-benzyl-N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 67446907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).