N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C25H24N2O6S — CID 22422329

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C(c1cccs1)N(C)C2=O
InChIInChI=1S/C25H24N2O6S/c1-27-23(21-5-4-10-34-21)22(15-12-18(30-2)19(31-3)13-16(15)25(27)29)24(28)26-14-6-7-17-20(11-14)33-9-8-32-17/h4-7,10-13,22-23H,8-9H2,1-3H3,(H,26,28)
InChIKeyXHUGGFZSAAKPBA-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.09
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22422329) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22422329
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C(c1cccs1)N(C)C2=O
InChIInChI=1S/C25H24N2O6S/c1-27-23(21-5-4-10-34-21)22(15-12-18(30-2)19(31-3)13-16(15)25(27)29)24(28)26-14-6-7-17-20(11-14)33-9-8-32-17/h4-7,10-13,22-23H,8-9H2,1-3H3,(H,26,28)
InChIKeyXHUGGFZSAAKPBA-UHFFFAOYSA-N
XLogP4.09
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654105
N-(4-chloro-2-methoxy-5-methylphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15993840
6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422336
4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422331
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422332
6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 126460219
N-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4165483
N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422485
(3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654505
(3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92654140
(3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92654517
(3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653887

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22422329) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C(c1cccs1)N(C)C2=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XHUGGFZSAAKPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-27-23(21-5-4-10-34-21)22(15-12-18(30-2)19(31-3)13-16(15)25(27)29)24(28)26-14-6-7-17-20(11-14)33-9-8-32-17/h4-7,10-13,22-23H,8-9H2,1-3H3,(H,26,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22422329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).