5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol

C21H23N3O2 — CID 175435248

IUPAC5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
SMILESC#Cc1ccc(-c2nnc(NC3CC(C)(O)C3)c3c2CCCC3)c(O)c1
InChIInChI=1S/C21H23N3O2/c1-3-13-8-9-17(18(25)10-13)19-15-6-4-5-7-16(15)20(24-23-19)22-14-11-21(2,26)12-14/h1,8-10,14,25-26H,4-7,11-12H2,2H3,(H,22,24)
InChIKeyWSDXLAONMXSVSK-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.03
Rot. Bonds3

About 5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol

5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol (PubChem CID 175435248) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
PubChem CID175435248
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
SMILESC#Cc1ccc(-c2nnc(NC3CC(C)(O)C3)c3c2CCCC3)c(O)c1
InChIInChI=1S/C21H23N3O2/c1-3-13-8-9-17(18(25)10-13)19-15-6-4-5-7-16(15)20(24-23-19)22-14-11-21(2,26)12-14/h1,8-10,14,25-26H,4-7,11-12H2,2H3,(H,22,24)
InChIKeyWSDXLAONMXSVSK-UHFFFAOYSA-N
XLogP3.03
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol
CID 170021948
2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol
CID 170021953
5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
CID 170022173
1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile
CID 176742590
5-ethynyl-2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
CID 170022176
5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
CID 170027280
2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol
CID 170027710
2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol
CID 170027286
2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137563
5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol
CID 170027853
5-ethynyl-2-[6-fluoro-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]phenol
CID 170027194
5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol
CID 170027429

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The IUPAC name of 5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol (CID 175435248) is 5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The canonical SMILES for 5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol is C#Cc1ccc(-c2nnc(NC3CC(C)(O)C3)c3c2CCCC3)c(O)c1.
What is the InChIKey of 5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The InChIKey is WSDXLAONMXSVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-3-13-8-9-17(18(25)10-13)19-15-6-4-5-7-16(15)20(24-23-19)22-14-11-21(2,26)12-14/h1,8-10,14,25-26H,4-7,11-12H2,2H3,(H,22,24).
What are the key properties of 5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol has a molecular weight of 349.43 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol is sourced from PubChem (CID 175435248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).