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

C20H21N3O2 — CID 170022173

IUPAC5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCOC3)c3c2CCCC3)c(O)c1
InChIInChI=1S/C20H21N3O2/c1-2-13-7-8-17(18(24)11-13)19-15-5-3-4-6-16(15)20(23-22-19)21-14-9-10-25-12-14/h1,7-8,11,14,24H,3-6,9-10,12H2,(H,21,23)/t14-/m1/s1
InChIKeyGCVBIFGBGDJATB-CQSZACIVSA-N
MW335.41 g/mol
LogP2.91
Rot. Bonds3

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

5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol (PubChem CID 170022173) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
PubChem CID170022173
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCOC3)c3c2CCCC3)c(O)c1
InChIInChI=1S/C20H21N3O2/c1-2-13-7-8-17(18(24)11-13)19-15-5-3-4-6-16(15)20(23-22-19)21-14-9-10-25-12-14/h1,7-8,11,14,24H,3-6,9-10,12H2,(H,21,23)/t14-/m1/s1
InChIKeyGCVBIFGBGDJATB-CQSZACIVSA-N
XLogP2.91
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The IUPAC name of 5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol (CID 170022173) is 5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The canonical SMILES for 5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol is C#Cc1ccc(-c2nnc(N[C@@H]3CCOC3)c3c2CCCC3)c(O)c1.
What is the InChIKey of 5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The InChIKey is GCVBIFGBGDJATB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-13-7-8-17(18(24)11-13)19-15-5-3-4-6-16(15)20(23-22-19)21-14-9-10-25-12-14/h1,7-8,11,14,24H,3-6,9-10,12H2,(H,21,23)/t14-/m1/s1.
What are the key properties of 5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol has a molecular weight of 335.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol is sourced from PubChem (CID 170022173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).