6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C23H28N2O4S — CID 126460219

IUPAC6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCCCC1C)C(c1cccs1)N(C)C2=O
InChIInChI=1S/C23H28N2O4S/c1-14-8-5-6-10-25(14)23(27)20-15-12-17(28-3)18(29-4)13-16(15)22(26)24(2)21(20)19-9-7-11-30-19/h7,9,11-14,20-21H,5-6,8,10H2,1-4H3
InChIKeyZURIZUWJNVXYNG-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.08
Rot. Bonds4

About 6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 126460219) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID126460219
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCCCC1C)C(c1cccs1)N(C)C2=O
InChIInChI=1S/C23H28N2O4S/c1-14-8-5-6-10-25(14)23(27)20-15-12-17(28-3)18(29-4)13-16(15)22(26)24(2)21(20)19-9-7-11-30-19/h7,9,11-14,20-21H,5-6,8,10H2,1-4H3
InChIKeyZURIZUWJNVXYNG-UHFFFAOYSA-N
XLogP4.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 126460219) is 6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)C(C(=O)N1CCCCC1C)C(c1cccs1)N(C)C2=O.
What is the InChIKey of 6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZURIZUWJNVXYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-14-8-5-6-10-25(14)23(27)20-15-12-17(28-3)18(29-4)13-16(15)22(26)24(2)21(20)19-9-7-11-30-19/h7,9,11-14,20-21H,5-6,8,10H2,1-4H3.
What are the key properties of 6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 428.55 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 126460219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).