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

C24H24ClN5O2 — CID 90873579

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phthalazine-6-carbonitrile
SMILESCOc1ccc(CNc2nnc(N3CC4CC(O)CC4C3)c3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C24H24ClN5O2/c1-32-22-5-3-15(7-21(22)25)11-27-23-20-6-14(10-26)2-4-19(20)24(29-28-23)30-12-16-8-18(31)9-17(16)13-30/h2-7,16-18,31H,8-9,11-13H2,1H3,(H,27,28)
InChIKeyDPKNGCVVBGDWKW-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.98
Rot. Bonds5

About 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

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 (PubChem CID 90873579) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phthalazine-6-carbonitrile
PubChem CID90873579
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phthalazine-6-carbonitrile
SMILESCOc1ccc(CNc2nnc(N3CC4CC(O)CC4C3)c3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C24H24ClN5O2/c1-32-22-5-3-15(7-21(22)25)11-27-23-20-6-14(10-26)2-4-19(20)24(29-28-23)30-12-16-8-18(31)9-17(16)13-30/h2-7,16-18,31H,8-9,11-13H2,1H3,(H,27,28)
InChIKeyDPKNGCVVBGDWKW-UHFFFAOYSA-N
XLogP3.98
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[4-(2-hydroxyethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 22004411
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-oxo-1-pyridinyl)phthalazine-6-carbonitrile
CID 22004398
4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride
CID 22744555
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
CID 10836947
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile
CID 22744631
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile
CID 10138764
7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine
CID 20646856
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide
CID 11799164
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile
CID 11798261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CNc2nnc(N3CC4CC(O)CC4C3)c3ccc(C#N)cc23)cc1Cl.
What is the InChIKey of 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?
The InChIKey is DPKNGCVVBGDWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-32-22-5-3-15(7-21(22)25)11-27-23-20-6-14(10-26)2-4-19(20)24(29-28-23)30-12-16-8-18(31)9-17(16)13-30/h2-7,16-18,31H,8-9,11-13H2,1H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 449.94 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90873579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).