2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide

C23H24N4O2 — CID 69086026

IUPAC2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
SMILESNC(=O)C(O)=Cc1ccc2c(c1)CN(CCc1cn[nH]c1-c1ccccc1)CC2
InChIInChI=1S/C23H24N4O2/c24-23(29)21(28)13-16-6-7-17-8-10-27(15-20(17)12-16)11-9-19-14-25-26-22(19)18-4-2-1-3-5-18/h1-7,12-14,28H,8-11,15H2,(H2,24,29)(H,25,26)
InChIKeyKRQCRYQGTJUUEN-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.06
Rot. Bonds6

About 2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide

2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide (PubChem CID 69086026) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
PubChem CID69086026
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
SMILESNC(=O)C(O)=Cc1ccc2c(c1)CN(CCc1cn[nH]c1-c1ccccc1)CC2
InChIInChI=1S/C23H24N4O2/c24-23(29)21(28)13-16-6-7-17-8-10-27(15-20(17)12-16)11-9-19-14-25-26-22(19)18-4-2-1-3-5-18/h1-7,12-14,28H,8-11,15H2,(H2,24,29)(H,25,26)
InChIKeyKRQCRYQGTJUUEN-UHFFFAOYSA-N
XLogP3.06
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?
The IUPAC name of 2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide (CID 69086026) is 2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide.
What is the SMILES notation for 2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?
The canonical SMILES for 2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide is NC(=O)C(O)=Cc1ccc2c(c1)CN(CCc1cn[nH]c1-c1ccccc1)CC2.
What is the InChIKey of 2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?
The InChIKey is KRQCRYQGTJUUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c24-23(29)21(28)13-16-6-7-17-8-10-27(15-20(17)12-16)11-9-19-14-25-26-22(19)18-4-2-1-3-5-18/h1-7,12-14,28H,8-11,15H2,(H2,24,29)(H,25,26).
What are the key properties of 2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?
2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide has a molecular weight of 388.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide is sourced from PubChem (CID 69086026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).