[5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H28N4O3 — CID 109287203

IUPAC[5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCCCN(C)c1cnc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cn1
InChIInChI=1S/C21H28N4O3/c1-5-6-8-24(2)20-13-22-17(12-23-20)21(26)25-9-7-15-10-18(27-3)19(28-4)11-16(15)14-25/h10-13H,5-9,14H2,1-4H3
InChIKeyDTQXOLXWTZJJBT-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.93
Rot. Bonds7

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

[5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109287203) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is [5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109287203
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name[5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCCCN(C)c1cnc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cn1
InChIInChI=1S/C21H28N4O3/c1-5-6-8-24(2)20-13-22-17(12-23-20)21(26)25-9-7-15-10-18(27-3)19(28-4)11-16(15)14-25/h10-13H,5-9,14H2,1-4H3
InChIKeyDTQXOLXWTZJJBT-UHFFFAOYSA-N
XLogP2.93
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone
CID 109272215
N-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidin-4-amine
CID 112863711
[5-[butyl(methyl)amino]pyrazin-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109285959
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide
CID 108965938
N-butyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyridine-2-carboxamide
CID 109195041
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propylamino)pyrimidin-5-yl]methanone
CID 109246740
[5-[butyl(methyl)amino]pyrazin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109285588
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N,N-dipropylpropanamide
CID 108951388
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propylpyridazin-3-one
CID 38209008
N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide
CID 109311171
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylpyridazin-3-one
CID 121066932

Frequently Asked Questions

What is the IUPAC name of [5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109287203) is [5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CCCCN(C)c1cnc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cn1.
What is the InChIKey of [5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is DTQXOLXWTZJJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-5-6-8-24(2)20-13-22-17(12-23-20)21(26)25-9-7-15-10-18(27-3)19(28-4)11-16(15)14-25/h10-13H,5-9,14H2,1-4H3.
What are the key properties of [5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 384.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109287203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).