3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile

C22H23N5O — CID 166151237

IUPAC3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
SMILESCOc1cc(C#N)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)c2ccccc12
InChIInChI=1S/C22H23N5O/c1-27-11-5-6-16(14-27)24-22-18-8-4-3-7-17(18)21(25-26-22)19-10-9-15(13-23)12-20(19)28-2/h3-4,7-10,12,16H,5-6,11,14H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyFEACVOOAWWSXMS-MRXNPFEDSA-N
MW373.46 g/mol
LogP3.68
Rot. Bonds4

About 3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile

3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile (PubChem CID 166151237) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
PubChem CID166151237
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
SMILESCOc1cc(C#N)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)c2ccccc12
InChIInChI=1S/C22H23N5O/c1-27-11-5-6-16(14-27)24-22-18-8-4-3-7-17(18)21(25-26-22)19-10-9-15(13-23)12-20(19)28-2/h3-4,7-10,12,16H,5-6,11,14H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyFEACVOOAWWSXMS-MRXNPFEDSA-N
XLogP3.68
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-cyclopropyl-2-methoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]phthalazin-1-amine
CID 166151208
4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
CID 175599400
3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 175368263
4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
CID 175599366
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
(3R)-3-[[4-(4-cyano-2-methoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-yl]amino]piperidine-1-carboxylic acid
CID 175368222
3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile
CID 174266714
3-hydroxy-4-[1-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-7-yl]benzonitrile
CID 174266635
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 171852070
5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine
CID 176742603
4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile
CID 175368116

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile?
The IUPAC name of 3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile (CID 166151237) is 3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile?
The canonical SMILES for 3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile is COc1cc(C#N)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)c2ccccc12.
What is the InChIKey of 3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile?
The InChIKey is FEACVOOAWWSXMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N5O/c1-27-11-5-6-16(14-27)24-22-18-8-4-3-7-17(18)21(25-26-22)19-10-9-15(13-23)12-20(19)28-2/h3-4,7-10,12,16H,5-6,11,14H2,1-2H3,(H,24,26)/t16-/m1/s1.
What are the key properties of 3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile?
3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile has a molecular weight of 373.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile is sourced from PubChem (CID 166151237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).