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

C19H22N4O3 — CID 109272215

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone
SMILESC=CCNc1cnc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cn1
InChIInChI=1S/C19H22N4O3/c1-4-6-20-18-11-21-15(10-22-18)19(24)23-7-5-13-8-16(25-2)17(26-3)9-14(13)12-23/h4,8-11H,1,5-7,12H2,2-3H3,(H,20,22)
InChIKeyBZQLPFRSALAMCM-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.29
Rot. Bonds6

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

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone (PubChem CID 109272215) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone
PubChem CID109272215
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone
SMILESC=CCNc1cnc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cn1
InChIInChI=1S/C19H22N4O3/c1-4-6-20-18-11-21-15(10-22-18)19(24)23-7-5-13-8-16(25-2)17(26-3)9-14(13)12-23/h4,8-11H,1,5-7,12H2,2-3H3,(H,20,22)
InChIKeyBZQLPFRSALAMCM-UHFFFAOYSA-N
XLogP2.29
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-methylpiperazin-1-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone
CID 109272158
[5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109287203
6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2969305
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propylamino)pyrimidin-5-yl]methanone
CID 109246740
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109160964
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone
CID 109167827
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[6-(3-methylbutylamino)pyridazin-3-yl]methanone
CID 109124705
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(5-methyl-1,2-oxazol-3-yl)amino]-2-pyridinyl]methanone
CID 109195037
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]prop-2-en-1-amine
CID 62573756
1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine
CID 111759335
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(prop-2-enylamino)pyrazin-2-yl]methanone
CID 109272206

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone (CID 109272215) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone is C=CCNc1cnc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cn1.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone?
The InChIKey is BZQLPFRSALAMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-4-6-20-18-11-21-15(10-22-18)19(24)23-7-5-13-8-16(25-2)17(26-3)9-14(13)12-23/h4,8-11H,1,5-7,12H2,2-3H3,(H,20,22).
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone has a molecular weight of 354.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone is sourced from PubChem (CID 109272215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).