(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone

C17H21N3O3 — CID 110855217

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cn(C)nc1C)CC2
InChIInChI=1S/C17H21N3O3/c1-11-14(10-19(2)18-11)17(21)20-6-5-12-7-15(22-3)16(23-4)8-13(12)9-20/h7-8,10H,5-6,9H2,1-4H3
InChIKeyYMMFQTHMKUJTNC-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.94
Rot. Bonds3

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 110855217) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID110855217
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cn(C)nc1C)CC2
InChIInChI=1S/C17H21N3O3/c1-11-14(10-19(2)18-11)17(21)20-6-5-12-7-15(22-3)16(23-4)8-13(12)9-20/h7-8,10H,5-6,9H2,1-4H3
InChIKeyYMMFQTHMKUJTNC-UHFFFAOYSA-N
XLogP1.94
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 110855212
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,4,6-trimethylphenyl)methanone
CID 84544905
(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38210528
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
(3-aminopyrazin-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209894
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 27515137
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylthiophen-2-yl)methanone
CID 110855245
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
(2-chloro-4-fluorophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209263

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone (CID 110855217) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1cn(C)nc1C)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is YMMFQTHMKUJTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-14(10-19(2)18-11)17(21)20-6-5-12-7-15(22-3)16(23-4)8-13(12)9-20/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 315.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 110855217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).