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

C22H23N3O3 — CID 38446939

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cnn(-c3ccccc3)c1C)CC2
InChIInChI=1S/C22H23N3O3/c1-15-19(13-23-25(15)18-7-5-4-6-8-18)22(26)24-10-9-16-11-20(27-2)21(28-3)12-17(16)14-24/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyDXOJMRLOEGPYJH-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.40
Rot. Bonds4

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

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 38446939) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
PubChem CID38446939
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cnn(-c3ccccc3)c1C)CC2
InChIInChI=1S/C22H23N3O3/c1-15-19(13-23-25(15)18-7-5-4-6-8-18)22(26)24-10-9-16-11-20(27-2)21(28-3)12-17(16)14-24/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyDXOJMRLOEGPYJH-UHFFFAOYSA-N
XLogP3.40
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 50965530
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 38027002
(3-methoxypyrrolidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 108730568
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 110855217
(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-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 38446595
1,3-benzothiazol-7-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 156583808
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1H-indazol-7-yl)methanone
CID 38448028
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 110855212
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone (CID 38446939) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1cnn(-c3ccccc3)c1C)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is DXOJMRLOEGPYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-19(13-23-25(15)18-7-5-4-6-8-18)22(26)24-10-9-16-11-20(27-2)21(28-3)12-17(16)14-24/h4-8,11-13H,9-10,14H2,1-3H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 377.44 g/mol, XLogP of 3.40, 4 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)-(5-methyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 38446939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).