(3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride

C22H21Cl2N5O — CID 10551169

IUPAC(3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride
SMILESCOc1ccc(C[NH2+]c2nncc3c(N4CC=CCC4)cc(C#N)cc23)cc1Cl.[Cl-]
InChIInChI=1S/C22H20ClN5O.ClH/c1-29-21-6-5-15(10-19(21)23)13-25-22-17-9-16(12-24)11-20(18(17)14-26-27-22)28-7-3-2-4-8-28;/h2-3,5-6,9-11,14H,4,7-8,13H2,1H3,(H,25,27);1H
InChIKeyAEZCAYPYOBSBPL-UHFFFAOYSA-N
MW442.35 g/mol
LogP0.33
Rot. Bonds5

About (3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride

(3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride (PubChem CID 10551169) has the molecular formula C22H21Cl2N5O and a molecular weight of 442.35 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride
PubChem CID10551169
Molecular FormulaC22H21Cl2N5O
Molecular Weight442.35 g/mol
Exact Mass441.11
IUPAC Name(3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride
SMILESCOc1ccc(C[NH2+]c2nncc3c(N4CC=CCC4)cc(C#N)cc23)cc1Cl.[Cl-]
InChIInChI=1S/C22H20ClN5O.ClH/c1-29-21-6-5-15(10-19(21)23)13-25-22-17-9-16(12-24)11-20(18(17)14-26-27-22)28-7-3-2-4-8-28;/h2-3,5-6,9-11,14H,4,7-8,13H2,1H3,(H,25,27);1H
InChIKeyAEZCAYPYOBSBPL-UHFFFAOYSA-N
XLogP0.33
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile
CID 11798261
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide
CID 11799164
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile
CID 171346719
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile
CID 22744631
8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile
CID 70009015
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phthalazine-6-carbonitrile
CID 90873579
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol
CID 10814568
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-oxo-1-pyridinyl)phthalazine-6-carbonitrile
CID 22004398
3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile
CID 99795021
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[4-(2-hydroxyethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 22004411

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride?
The IUPAC name of (3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride (CID 10551169) is (3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride?
The canonical SMILES for (3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride is COc1ccc(C[NH2+]c2nncc3c(N4CC=CCC4)cc(C#N)cc23)cc1Cl.[Cl-].
What is the InChIKey of (3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride?
The InChIKey is AEZCAYPYOBSBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O.ClH/c1-29-21-6-5-15(10-19(21)23)13-25-22-17-9-16(12-24)11-20(18(17)14-26-27-22)28-7-3-2-4-8-28;/h2-3,5-6,9-11,14H,4,7-8,13H2,1H3,(H,25,27);1H.
What are the key properties of (3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride?
(3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride has a molecular weight of 442.35 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride is sourced from PubChem (CID 10551169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).