(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone

C22H24N6O3 — CID 121168764

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CN(c3cc(-n4cccn4)ncn3)C1)CC2
InChIInChI=1S/C22H24N6O3/c1-30-18-8-15-4-7-26(11-16(15)9-19(18)31-2)22(29)17-12-27(13-17)20-10-21(24-14-23-20)28-6-3-5-25-28/h3,5-6,8-10,14,17H,4,7,11-13H2,1-2H3
InChIKeyJLKRAWKLRGBIMZ-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.70
Rot. Bonds5

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone (PubChem CID 121168764) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone
PubChem CID121168764
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CN(c3cc(-n4cccn4)ncn3)C1)CC2
InChIInChI=1S/C22H24N6O3/c1-30-18-8-15-4-7-26(11-16(15)9-19(18)31-2)22(29)17-12-27(13-17)20-10-21(24-14-23-20)28-6-3-5-25-28/h3,5-6,8-10,14,17H,4,7,11-13H2,1-2H3
InChIKeyJLKRAWKLRGBIMZ-UHFFFAOYSA-N
XLogP1.70
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperidine-4-carboxylate
CID 121168618
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 90520409
1-[4-[4-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 119101000
N-(3,5-dimethoxyphenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168715
(3-methylpiperidin-1-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanone
CID 90520604
[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 121168758
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600898
N-(3,4-dimethoxyphenyl)-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90520509
N-[3-(dimethylamino)propyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121168611
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
CID 46472618
(4,4-dimethyl-1,3-oxazolidin-3-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone
CID 121168831
(2-methoxyphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700331

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone (CID 121168764) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone is COc1cc2c(cc1OC)CN(C(=O)C1CN(c3cc(-n4cccn4)ncn3)C1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone?
The InChIKey is JLKRAWKLRGBIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-30-18-8-15-4-7-26(11-16(15)9-19(18)31-2)22(29)17-12-27(13-17)20-10-21(24-14-23-20)28-6-3-5-25-28/h3,5-6,8-10,14,17H,4,7,11-13H2,1-2H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone has a molecular weight of 420.47 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]methanone is sourced from PubChem (CID 121168764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).