7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

C31H35N3O4S — CID 118658610

About 7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide

7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 118658610) has the molecular formula C31H35N3O4S and a molecular weight of 545.71 g/mol. Its IUPAC name is 7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
• PubChem CID: 118658610
• Molecular Formula: C31H35N3O4S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.23
• IUPAC Name: 7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
• SMILES: COCc1ccc(C(=O)C(C)(C)C)c2sc(C(=O)Nc3cc(CN4CC[C@@H](O)C4)c4ccccc4n3)c(C)c12
• InChI: InChI=1S/C31H35N3O4S/c1-18-26-19(17-38-5)10-11-23(29(36)31(2,3)4)28(26)39-27(18)30(37)33-25-14-20(15-34-13-12-21(35)16-34)22-8-6-7-9-24(22)32-25/h6-11,14,21,35H,12-13,15-17H2,1-5H3,(H,32,33,37)/t21-/m1/s1
• InChIKey: LYIAHJOZKGXVRD-OAQYLSRUSA-N
• XLogP: 5.95
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?

The IUPAC name of 7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 118658610) is 7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is COCc1ccc(C(=O)C(C)(C)C)c2sc(C(=O)Nc3cc(CN4CC[C@@H](O)C4)c4ccccc4n3)c(C)c12.

What is the InChIKey of 7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?

The InChIKey is LYIAHJOZKGXVRD-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H35N3O4S/c1-18-26-19(17-38-5)10-11-23(29(36)31(2,3)4)28(26)39-27(18)30(37)33-25-14-20(15-34-13-12-21(35)16-34)22-8-6-7-9-24(22)32-25/h6-11,14,21,35H,12-13,15-17H2,1-5H3,(H,32,33,37)/t21-/m1/s1.

What are the key properties of 7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?

7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,2-dimethylpropanoyl)-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).