2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile

C20H18N4O2 — CID 133497815

IUPAC2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile
SMILESCOc1ccc(-c2nnc(N3CC(O)(CC#N)C3)c3ccccc23)cc1
InChIInChI=1S/C20H18N4O2/c1-26-15-8-6-14(7-9-15)18-16-4-2-3-5-17(16)19(23-22-18)24-12-20(25,13-24)10-11-21/h2-9,25H,10,12-13H2,1H3
InChIKeySEGLSHJXDFJPIO-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.77
Rot. Bonds4

About 2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile

2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 133497815) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID133497815
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile
SMILESCOc1ccc(-c2nnc(N3CC(O)(CC#N)C3)c3ccccc23)cc1
InChIInChI=1S/C20H18N4O2/c1-26-15-8-6-14(7-9-15)18-16-4-2-3-5-17(16)19(23-22-18)24-12-20(25,13-24)10-11-21/h2-9,25H,10,12-13H2,1H3
InChIKeySEGLSHJXDFJPIO-UHFFFAOYSA-N
XLogP2.77
TPSA82.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-methoxyphenyl)phthalazin-1-yl]morpholine
CID 6401297
N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 77443545
1-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyridazino[4,5-d]pyridazine
CID 171976196
tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine
CID 174622475
1-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)phthalazine
CID 101106350
N-(3-methoxyphenyl)-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide
CID 127036821
1-(4-ethylpiperazin-1-yl)-4-methoxy-3-(4-methoxyphenyl)isoquinoline
CID 22503036
1-[(4-methoxyphenyl)methyl]-4-phenylphthalazine
CID 66731672
2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol
CID 135426072
3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile
CID 122380227
6-(4-methoxyphenyl)-3-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine
CID 3071250
[2-[[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]methyl]-1,3-thiazol-4-yl]methanol
CID 133487804

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile (CID 133497815) is 2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile is COc1ccc(-c2nnc(N3CC(O)(CC#N)C3)c3ccccc23)cc1.
What is the InChIKey of 2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is SEGLSHJXDFJPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-26-15-8-6-14(7-9-15)18-16-4-2-3-5-17(16)19(23-22-18)24-12-20(25,13-24)10-11-21/h2-9,25H,10,12-13H2,1H3.
What are the key properties of 2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile?
2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 346.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 133497815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).