3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one

C29H31N5O — CID 144927091

IUPAC3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(C#Cc3cnn(CCN4CCN(C)CC4)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H31N5O/c1-3-26-20-25-9-7-8-24(28(25)29(35)34(26)27-10-5-4-6-11-27)13-12-23-21-30-33(22-23)19-18-32-16-14-31(2)15-17-32/h4-11,20-22H,3,14-19H2,1-2H3
InChIKeyMFNPRXGVXFZCFZ-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.40
Rot. Bonds5

About 3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one

3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one (PubChem CID 144927091) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one
PubChem CID144927091
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(C#Cc3cnn(CCN4CCN(C)CC4)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H31N5O/c1-3-26-20-25-9-7-8-24(28(25)29(35)34(26)27-10-5-4-6-11-27)13-12-23-21-30-33(22-23)19-18-32-16-14-31(2)15-17-32/h4-11,20-22H,3,14-19H2,1-2H3
InChIKeyMFNPRXGVXFZCFZ-UHFFFAOYSA-N
XLogP3.40
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one (CID 144927091) is 3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one is CCc1cc2cccc(C#Cc3cnn(CCN4CCN(C)CC4)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one?
The InChIKey is MFNPRXGVXFZCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-3-26-20-25-9-7-8-24(28(25)29(35)34(26)27-10-5-4-6-11-27)13-12-23-21-30-33(22-23)19-18-32-16-14-31(2)15-17-32/h4-11,20-22H,3,14-19H2,1-2H3.
What are the key properties of 3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one?
3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one has a molecular weight of 465.60 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144927091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).