3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine

C23H23N5O2 — CID 142617442

IUPAC3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCOc1cc2c(cc1OC)CN(c1nn3c(C4CC4)nnc3c3ccccc13)CC2
InChIInChI=1S/C23H23N5O2/c1-29-19-11-15-9-10-27(13-16(15)12-20(19)30-2)23-18-6-4-3-5-17(18)22-25-24-21(14-7-8-14)28(22)26-23/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyVKKRIIQJVLCSJF-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.73
Rot. Bonds4

About 3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine

3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 142617442) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID142617442
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCOc1cc2c(cc1OC)CN(c1nn3c(C4CC4)nnc3c3ccccc13)CC2
InChIInChI=1S/C23H23N5O2/c1-29-19-11-15-9-10-27(13-16(15)12-20(19)30-2)23-18-6-4-3-5-17(18)22-25-24-21(14-7-8-14)28(22)26-23/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyVKKRIIQJVLCSJF-UHFFFAOYSA-N
XLogP3.73
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 142617571
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-3,4-dihydro-1H-isoquinolin-7-ol
CID 142617436
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylphthalazine
CID 6407605
6,7-dimethoxy-2-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-3,4-dihydro-1H-isoquinoline
CID 155823248
6,7-dimethoxy-2-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 99709158
2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 56816073
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinazoline
CID 21002947
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazol-2-amine
CID 103436503
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 141421893
1-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyisoquinoline
CID 11645449
2-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 133290746
2-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 144743909

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine (CID 142617442) is 3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine is COc1cc2c(cc1OC)CN(c1nn3c(C4CC4)nnc3c3ccccc13)CC2.
What is the InChIKey of 3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is VKKRIIQJVLCSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-29-19-11-15-9-10-27(13-16(15)12-20(19)30-2)23-18-6-4-3-5-17(18)22-25-24-21(14-7-8-14)28(22)26-23/h3-6,11-12,14H,7-10,13H2,1-2H3.
What are the key properties of 3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine?
3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 401.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 142617442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).