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

C28H29N3O4S — CID 118658032

IUPAC7-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN4CC[C@@H](O)C4)c4ccccc4n3)c(C)c12
InChIInChI=1S/C28H29N3O4S/c1-16-25-18(15-35-3)8-9-21(17(2)32)27(25)36-26(16)28(34)30-24-12-19(13-31-11-10-20(33)14-31)22-6-4-5-7-23(22)29-24/h4-9,12,20,33H,10-11,13-15H2,1-3H3,(H,29,30,34)/t20-/m1/s1
InChIKeyUXOLHRWLSKHKNL-HXUWFJFHSA-N
MW503.62 g/mol
LogP4.93
Rot. Bonds7

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

7-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 118658032) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 7-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID118658032
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name7-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN4CC[C@@H](O)C4)c4ccccc4n3)c(C)c12
InChIInChI=1S/C28H29N3O4S/c1-16-25-18(15-35-3)8-9-21(17(2)32)27(25)36-26(16)28(34)30-24-12-19(13-31-11-10-20(33)14-31)22-6-4-5-7-23(22)29-24/h4-9,12,20,33H,10-11,13-15H2,1-3H3,(H,29,30,34)/t20-/m1/s1
InChIKeyUXOLHRWLSKHKNL-HXUWFJFHSA-N
XLogP4.93
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US9464076, Example 2
CID 118658005
4,7-diacetyl-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
CID 118658396
US9464076, Example 109
CID 86269212
US9464076, Example 67
CID 86269418
US9464076, Example 77
CID 86269421
7-acetyl-N-[4-[(4-hydroxypiperidin-1-yl)methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 118658003
US9464076, Example 102
CID 118658007
7-acetyl-4-(methoxymethyl)-3-methyl-N-[5-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1-benzothiophene-2-carboxamide
CID 118658030
7-acetyl-N-[4-(dimethylamino)quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 118658040
Benzo[b]thiophene-2-carboxamide, 7-acetyl-N-[4-(1-hydroxyethyl)-2-quinolinyl]-4-(methoxymethyl)-3-methyl-
CID 118658067
7-Acetyl-N-(5-((3-hydroxyazetidin-1-yl)carbonyl)quinolin-2-yl)-4-(methoxymethyl)-3-methylbenzo[b]thiophene-2-carboxamide
CID 118658071
7-(cyclobutanecarbonyl)-N-[4-(2-hydroxypropan-2-yl)quinolin-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 118658074

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 118658032) is 7-acetyl-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-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is COCc1ccc(C(C)=O)c2sc(C(=O)Nc3cc(CN4CC[C@@H](O)C4)c4ccccc4n3)c(C)c12.
What is the InChIKey of 7-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is UXOLHRWLSKHKNL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-16-25-18(15-35-3)8-9-21(17(2)32)27(25)36-26(16)28(34)30-24-12-19(13-31-11-10-20(33)14-31)22-6-4-5-7-23(22)29-24/h4-9,12,20,33H,10-11,13-15H2,1-3H3,(H,29,30,34)/t20-/m1/s1.
What are the key properties of 7-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide?
7-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]quinolin-2-yl]-4-(methoxymethyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118658032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).