[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone

C26H31N3O4 — CID 121198456

IUPAC[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc(OCC)c1OCC
InChIInChI=1S/C26H31N3O4/c1-5-31-23-12-19(13-24(32-6-2)25(23)33-7-3)26(30)29-16-18-10-8-9-11-21(18)22(17-29)20-14-27-28(4)15-20/h8-15,22H,5-7,16-17H2,1-4H3
InChIKeyRNZJSPLTFBUUGJ-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.40
Rot. Bonds8

About [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone

[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone (PubChem CID 121198456) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
PubChem CID121198456
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc(OCC)c1OCC
InChIInChI=1S/C26H31N3O4/c1-5-31-23-12-19(13-24(32-6-2)25(23)33-7-3)26(30)29-16-18-10-8-9-11-21(18)22(17-29)20-14-27-28(4)15-20/h8-15,22H,5-7,16-17H2,1-4H3
InChIKeyRNZJSPLTFBUUGJ-UHFFFAOYSA-N
XLogP4.40
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone with MolForge

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Related Compounds

[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone
CID 121198418
isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198520
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone
CID 121198510
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121198340
(6-cyclopentyloxy-3-pyridinyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121023005
1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198457
(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198451
2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 119105750
(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198416
2-(4-methylphenoxy)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198470
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 121198476
(2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198355

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone (CID 121198456) is [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone is CCOc1cc(C(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc(OCC)c1OCC.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone?
The InChIKey is RNZJSPLTFBUUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-5-31-23-12-19(13-24(32-6-2)25(23)33-7-3)26(30)29-16-18-10-8-9-11-21(18)22(17-29)20-14-27-28(4)15-20/h8-15,22H,5-7,16-17H2,1-4H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone?
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone has a molecular weight of 449.55 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone is sourced from PubChem (CID 121198456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).