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

C26H28N4O4S — CID 3244910

IUPAC6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccn3)CC1)C(c1cccs1)N(C)C2=O
InChIInChI=1S/C26H28N4O4S/c1-28-24(21-7-6-14-35-21)23(17-15-19(33-2)20(34-3)16-18(17)25(28)31)26(32)30-12-10-29(11-13-30)22-8-4-5-9-27-22/h4-9,14-16,23-24H,10-13H2,1-3H3
InChIKeyBOQOLSYFGOITFG-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.42
Rot. Bonds5

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

6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 3244910) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID3244910
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccn3)CC1)C(c1cccs1)N(C)C2=O
InChIInChI=1S/C26H28N4O4S/c1-28-24(21-7-6-14-35-21)23(17-15-19(33-2)20(34-3)16-18(17)25(28)31)26(32)30-12-10-29(11-13-30)22-8-4-5-9-27-22/h4-9,14-16,23-24H,10-13H2,1-3H3
InChIKeyBOQOLSYFGOITFG-UHFFFAOYSA-N
XLogP3.42
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 3244910) is 6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccn3)CC1)C(c1cccs1)N(C)C2=O.
What is the InChIKey of 6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is BOQOLSYFGOITFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-28-24(21-7-6-14-35-21)23(17-15-19(33-2)20(34-3)16-18(17)25(28)31)26(32)30-12-10-29(11-13-30)22-8-4-5-9-27-22/h4-9,14-16,23-24H,10-13H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 492.60 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 3244910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).