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

C25H22N4O — CID 15982612

IUPAC6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2c(-c3ccccc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C25H22N4O/c26-10-4-7-18-12-22-23(16-5-2-1-3-6-16)15-27-25(30)24(22)21-11-17(8-9-20(18)21)19-13-28-29-14-19/h1-3,5-6,8-9,11-15H,4,7,10,26H2,(H,27,30)(H,28,29)
InChIKeyPQDWNGOOFMPAIO-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.63
Rot. Bonds5

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

6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982612) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
PubChem CID15982612
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2c(-c3ccccc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C25H22N4O/c26-10-4-7-18-12-22-23(16-5-2-1-3-6-16)15-27-25(30)24(22)21-11-17(8-9-20(18)21)19-13-28-29-14-19/h1-3,5-6,8-9,11-15H,4,7,10,26H2,(H,27,30)(H,28,29)
InChIKeyPQDWNGOOFMPAIO-UHFFFAOYSA-N
XLogP4.63
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one (CID 15982612) is 6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is NCCCc1cc2c(-c3ccccc3)c[nH]c(=O)c2c2cc(-c3cn[nH]c3)ccc12.
What is the InChIKey of 6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
The InChIKey is PQDWNGOOFMPAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c26-10-4-7-18-12-22-23(16-5-2-1-3-6-16)15-27-25(30)24(22)21-11-17(8-9-20(18)21)19-13-28-29-14-19/h1-3,5-6,8-9,11-15H,4,7,10,26H2,(H,27,30)(H,28,29).
What are the key properties of 6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one?
6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one has a molecular weight of 394.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).