7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

C29H31N3O4S — CID 86268596

About 7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 86268596) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 86268596
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: 7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
• SMILES: COCc1ccc(C(C)=O)c2sc(C(=O)Nc3nc4ccccc4c(N4CCC(O)CC4)c3C)c(C)c12
• InChI: InChI=1S/C29H31N3O4S/c1-16-24-19(15-36-4)9-10-21(18(3)33)27(24)37-26(16)29(35)31-28-17(2)25(32-13-11-20(34)12-14-32)22-7-5-6-8-23(22)30-28/h5-10,20,34H,11-15H2,1-4H3,(H,30,31,35)
• InChIKey: PEWJCPKGUVCBLG-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?

The IUPAC name of 7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 86268596) is 7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3nc4ccccc4c(N4CCC(O)CC4)c3C)c(C)c12.

What is the InChIKey of 7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?

The InChIKey is PEWJCPKGUVCBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-16-24-19(15-36-4)9-10-21(18(3)33)27(24)37-26(16)29(35)31-28-17(2)25(32-13-11-20(34)12-14-32)22-7-5-6-8-23(22)30-28/h5-10,20,34H,11-15H2,1-4H3,(H,30,31,35).

What are the key properties of 7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?

7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-N-[4-(4-hydroxypiperidin-1-yl)-3-methylquinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86268596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).