3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide

C23H26N2O3S — CID 91047086

IUPAC3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(C(=O)NCCS)c1)=NC(C)(C)C2
InChIInChI=1S/C23H26N2O3S/c1-23(2)14-17-7-8-18(28-3)12-19(17)20(25-23)13-21(26)15-5-4-6-16(11-15)22(27)24-9-10-29/h4-8,11-12,29H,9-10,13-14H2,1-3H3,(H,24,27)
InChIKeyOZEWAFRIQPVDKC-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.75
Rot. Bonds7

About 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide

3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide (PubChem CID 91047086) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide.

Molecular Properties

Compound Name3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide
PubChem CID91047086
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(C(=O)NCCS)c1)=NC(C)(C)C2
InChIInChI=1S/C23H26N2O3S/c1-23(2)14-17-7-8-18(28-3)12-19(17)20(25-23)13-21(26)15-5-4-6-16(11-15)22(27)24-9-10-29/h4-8,11-12,29H,9-10,13-14H2,1-3H3,(H,24,27)
InChIKeyOZEWAFRIQPVDKC-UHFFFAOYSA-N
XLogP3.75
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-methylbenzamide
CID 91565229
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-methylpropyl)benzamide
CID 90937622
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-pyridin-3-ylbenzamide
CID 91057585
2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91157801
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
3,5-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91123213
2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(thiomorpholine-4-carbonyl)phenyl]ethanone
CID 91478687
2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90696669
2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91414338
2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91445722

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide?
The IUPAC name of 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide (CID 91047086) is 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide.
What is the SMILES notation for 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide?
The canonical SMILES for 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide is COc1ccc2c(c1)C(CC(=O)c1cccc(C(=O)NCCS)c1)=NC(C)(C)C2.
What is the InChIKey of 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide?
The InChIKey is OZEWAFRIQPVDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-23(2)14-17-7-8-18(28-3)12-19(17)20(25-23)13-21(26)15-5-4-6-16(11-15)22(27)24-9-10-29/h4-8,11-12,29H,9-10,13-14H2,1-3H3,(H,24,27).
What are the key properties of 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide?
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide has a molecular weight of 410.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-(2-sulfanylethyl)benzamide is sourced from PubChem (CID 91047086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).