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

C22H20N6O3 — CID 142617571

IUPAC3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCOc1cc2c(cc1[N+](=O)[O-])CN(c1nn3c(C4CC4)nnc3c3ccccc13)CC2
InChIInChI=1S/C22H20N6O3/c1-31-19-11-14-8-9-26(12-15(14)10-18(19)28(29)30)22-17-5-3-2-4-16(17)21-24-23-20(13-6-7-13)27(21)25-22/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyXVJJRMAYWHOOFV-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.63
Rot. Bonds4

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

3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 142617571) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID142617571
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCOc1cc2c(cc1[N+](=O)[O-])CN(c1nn3c(C4CC4)nnc3c3ccccc13)CC2
InChIInChI=1S/C22H20N6O3/c1-31-19-11-14-8-9-26(12-15(14)10-18(19)28(29)30)22-17-5-3-2-4-16(17)21-24-23-20(13-6-7-13)27(21)25-22/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyXVJJRMAYWHOOFV-UHFFFAOYSA-N
XLogP3.63
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 142617442
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
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline
CID 133436232
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 42885343
2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531642
(3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-nitrophenyl)pyrrolidine-2,5-dione
CID 30468032
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
CID 19974435
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine
CID 133448726
6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 53390918
3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 67264674
4-(7-methoxy-6-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)morpholine
CID 134427446

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine (CID 142617571) is 3-cyclopropyl-6-(6-methoxy-7-nitro-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-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine is COc1cc2c(cc1[N+](=O)[O-])CN(c1nn3c(C4CC4)nnc3c3ccccc13)CC2.
What is the InChIKey of 3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is XVJJRMAYWHOOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-31-19-11-14-8-9-26(12-15(14)10-18(19)28(29)30)22-17-5-3-2-4-16(17)21-24-23-20(13-6-7-13)27(21)25-22/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of 3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine?
3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 416.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-(6-methoxy-7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 142617571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).