2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid

C23H22N4O2 — CID 66681930

IUPAC2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
SMILESNC1(Cn2nc3c(c2C(=O)O)CCc2cnc(/C=C/c4ccccc4)cc2-3)CC1
InChIInChI=1S/C23H22N4O2/c24-23(10-11-23)14-27-21(22(28)29)18-9-7-16-13-25-17(12-19(16)20(18)26-27)8-6-15-4-2-1-3-5-15/h1-6,8,12-13H,7,9-11,14,24H2,(H,28,29)/b8-6+
InChIKeyMSVJULGZJFWCTR-SOFGYWHQSA-N
MW386.45 g/mol
LogP3.40
Rot. Bonds5

About 2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid

2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid (PubChem CID 66681930) has the molecular formula C23H22N4O2 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
PubChem CID66681930
Molecular FormulaC23H22N4O2
Molecular Weight386.45 g/mol
Exact Mass386.17
IUPAC Name2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
SMILESNC1(Cn2nc3c(c2C(=O)O)CCc2cnc(/C=C/c4ccccc4)cc2-3)CC1
InChIInChI=1S/C23H22N4O2/c24-23(10-11-23)14-27-21(22(28)29)18-9-7-16-13-25-17(12-19(16)20(18)26-27)8-6-15-4-2-1-3-5-15/h1-6,8,12-13H,7,9-11,14,24H2,(H,28,29)/b8-6+
InChIKeyMSVJULGZJFWCTR-SOFGYWHQSA-N
XLogP3.40
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid (CID 66681930) is 2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid is NC1(Cn2nc3c(c2C(=O)O)CCc2cnc(/C=C/c4ccccc4)cc2-3)CC1.
What is the InChIKey of 2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
The InChIKey is MSVJULGZJFWCTR-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H22N4O2/c24-23(10-11-23)14-27-21(22(28)29)18-9-7-16-13-25-17(12-19(16)20(18)26-27)8-6-15-4-2-1-3-5-15/h1-6,8,12-13H,7,9-11,14,24H2,(H,28,29)/b8-6+.
What are the key properties of 2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid?
2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminocyclopropyl)methyl]-8-[(E)-2-phenylethenyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66681930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).