4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile

C24H24ClN5O2 — CID 10138764

IUPAC4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile
SMILESN#Cc1ccc2c(N3CCC4(CC3)CC(O)C4)nnc(NCc3ccc(O)c(Cl)c3)c2c1
InChIInChI=1S/C24H24ClN5O2/c25-20-10-16(2-4-21(20)32)14-27-22-19-9-15(13-26)1-3-18(19)23(29-28-22)30-7-5-24(6-8-30)11-17(31)12-24/h1-4,9-10,17,31-32H,5-8,11-12,14H2,(H,27,28)
InChIKeyVLQFYYCFZMFFAJ-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.21
Rot. Bonds4

About 4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile

4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile (PubChem CID 10138764) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile
PubChem CID10138764
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile
SMILESN#Cc1ccc2c(N3CCC4(CC3)CC(O)C4)nnc(NCc3ccc(O)c(Cl)c3)c2c1
InChIInChI=1S/C24H24ClN5O2/c25-20-10-16(2-4-21(20)32)14-27-22-19-9-15(13-26)1-3-18(19)23(29-28-22)30-7-5-24(6-8-30)11-17(31)12-24/h1-4,9-10,17,31-32H,5-8,11-12,14H2,(H,27,28)
InChIKeyVLQFYYCFZMFFAJ-UHFFFAOYSA-N
XLogP4.21
TPSA105.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phthalazine-6-carbonitrile
CID 90873579
6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride
CID 158015426
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[4-(2-hydroxyethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 22004411
tert-butyl N-[(3-chloro-4-methoxyphenyl)methyl]-N-[7-cyano-4-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazin-1-yl]carbamate
CID 11455814
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
CID 18342439
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-oxo-1-pyridinyl)phthalazine-6-carbonitrile
CID 22004398
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol
CID 20628168
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
CID 10836947
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431
7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine
CID 20646856
8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one
CID 18342503

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile (CID 10138764) is 4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile is N#Cc1ccc2c(N3CCC4(CC3)CC(O)C4)nnc(NCc3ccc(O)c(Cl)c3)c2c1.
What is the InChIKey of 4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile?
The InChIKey is VLQFYYCFZMFFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c25-20-10-16(2-4-21(20)32)14-27-22-19-9-15(13-26)1-3-18(19)23(29-28-22)30-7-5-24(6-8-30)11-17(31)12-24/h1-4,9-10,17,31-32H,5-8,11-12,14H2,(H,27,28).
What are the key properties of 4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile?
4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile has a molecular weight of 449.94 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile is sourced from PubChem (CID 10138764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).