4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide

C27H29N5O2 — CID 26075000

IUPAC4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(N2CCCCC2)c2ccncc12
InChIInChI=1S/C27H29N5O2/c33-26(11-12-27(34)32-18-14-23(30-32)20-7-3-1-4-8-20)29-24-9-10-25(31-16-5-2-6-17-31)21-13-15-28-19-22(21)24/h1,3-4,7-10,13,15,19H,2,5-6,11-12,14,16-18H2,(H,29,33)
InChIKeyNWKGUAIZRCFNCI-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.58
Rot. Bonds6

About 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide

4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide (PubChem CID 26075000) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide.

Molecular Properties

Compound Name4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide
PubChem CID26075000
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(N2CCCCC2)c2ccncc12
InChIInChI=1S/C27H29N5O2/c33-26(11-12-27(34)32-18-14-23(30-32)20-7-3-1-4-8-20)29-24-9-10-25(31-16-5-2-6-17-31)21-13-15-28-19-22(21)24/h1,3-4,7-10,13,15,19H,2,5-6,11-12,14,16-18H2,(H,29,33)
InChIKeyNWKGUAIZRCFNCI-UHFFFAOYSA-N
XLogP4.58
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide?
The IUPAC name of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide (CID 26075000) is 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide.
What is the SMILES notation for 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide?
The canonical SMILES for 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(N2CCCCC2)c2ccncc12.
What is the InChIKey of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide?
The InChIKey is NWKGUAIZRCFNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c33-26(11-12-27(34)32-18-14-23(30-32)20-7-3-1-4-8-20)29-24-9-10-25(31-16-5-2-6-17-31)21-13-15-28-19-22(21)24/h1,3-4,7-10,13,15,19H,2,5-6,11-12,14,16-18H2,(H,29,33).
What are the key properties of 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide?
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide has a molecular weight of 455.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide is sourced from PubChem (CID 26075000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).