(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone

C21H22N4O3S — CID 2813857

IUPAC(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1sc(-c3cnccn3)nc1C)CC2
InChIInChI=1S/C21H22N4O3S/c1-12-19(29-20(24-12)16-11-22-6-7-23-16)21(26)25-8-5-14-9-17(27-3)18(28-4)10-15(14)13(25)2/h6-7,9-11,13H,5,8H2,1-4H3
InChIKeyLFXFVIBKVLDUGC-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.69
Rot. Bonds4

About (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone

(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 2813857) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID2813857
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1sc(-c3cnccn3)nc1C)CC2
InChIInChI=1S/C21H22N4O3S/c1-12-19(29-20(24-12)16-11-22-6-7-23-16)21(26)25-8-5-14-9-17(27-3)18(28-4)10-15(14)13(25)2/h6-7,9-11,13H,5,8H2,1-4H3
InChIKeyLFXFVIBKVLDUGC-UHFFFAOYSA-N
XLogP3.69
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 3516753
5-[(3,4-Dimethoxybenzoyl)amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71061044
[6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl][4-methyl-2-(2-pyrazinyl)-1,3-thiazol-5-yl]methanone
CID 2738711
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 2812039
[4-[[2-(4-Methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 39984682
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide
CID 171358394
2-[4-[2-(3,4-Dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 17505936
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,4-dimethyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 25580667
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(1-ethyl-1H-pyrrol-2-YL)-4-methyl-1,3-thiazole-5-carboxamide
CID 50838158
(6-Methoxyisoquinolin-7-yl) 4-methyl-1,3-thiazole-5-carboxylate
CID 75498924
2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 9985126

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone (CID 2813857) is (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone is COc1cc2c(cc1OC)C(C)N(C(=O)c1sc(-c3cnccn3)nc1C)CC2.
What is the InChIKey of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is LFXFVIBKVLDUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-12-19(29-20(24-12)16-11-22-6-7-23-16)21(26)25-8-5-14-9-17(27-3)18(28-4)10-15(14)13(25)2/h6-7,9-11,13H,5,8H2,1-4H3.
What are the key properties of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone?
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 410.50 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 2813857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).