6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one

C25H22N4O2 — CID 16758227

IUPAC6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2c(-c3cccc(O)c3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29)
InChIKeyBUSJQQYKXHYDNN-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.34
Rot. Bonds5

About 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one

6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (PubChem CID 16758227) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
PubChem CID16758227
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2c(-c3cccc(O)c3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29)
InChIKeyBUSJQQYKXHYDNN-UHFFFAOYSA-N
XLogP4.34
TPSA107.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (CID 16758227) is 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is NCCCc1cc2c(-c3cccc(O)c3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12.
What is the InChIKey of 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The InChIKey is BUSJQQYKXHYDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29).
What are the key properties of 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one has a molecular weight of 410.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 16758227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).