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

C22H26N2O5S — CID 22422336

IUPAC6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)NCC1CCCO1)C(c1cccs1)N(C)C2=O
InChIInChI=1S/C22H26N2O5S/c1-24-20(18-7-5-9-30-18)19(21(25)23-12-13-6-4-8-29-13)14-10-16(27-2)17(28-3)11-15(14)22(24)26/h5,7,9-11,13,19-20H,4,6,8,12H2,1-3H3,(H,23,25)
InChIKeyZJTZPYVIAJJTFU-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.97
Rot. Bonds6

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

6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22422336) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22422336
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)NCC1CCCO1)C(c1cccs1)N(C)C2=O
InChIInChI=1S/C22H26N2O5S/c1-24-20(18-7-5-9-30-18)19(21(25)23-12-13-6-4-8-29-13)14-10-16(27-2)17(28-3)11-15(14)22(24)26/h5,7,9-11,13,19-20H,4,6,8,12H2,1-3H3,(H,23,25)
InChIKeyZJTZPYVIAJJTFU-UHFFFAOYSA-N
XLogP2.97
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-6,7-dimethoxy-2-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654067
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
4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422331
(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654105
6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 126460219
N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67367559
(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020505
2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15992262
N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46503329
N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 3502744
(3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653871
(3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98183982

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22422336) is 6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)C(C(=O)NCC1CCCO1)C(c1cccs1)N(C)C2=O.
What is the InChIKey of 6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZJTZPYVIAJJTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-24-20(18-7-5-9-30-18)19(21(25)23-12-13-6-4-8-29-13)14-10-16(27-2)17(28-3)11-15(14)22(24)26/h5,7,9-11,13,19-20H,4,6,8,12H2,1-3H3,(H,23,25).
What are the key properties of 6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22422336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).