4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride

C25H27BrClN5O2 — CID 22744555

IUPAC4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride
SMILESCOc1ccc(CNc2nnc(N3CCC4(CC3)CC(O)C4)c3ccc(C#N)cc23)cc1Br.Cl
InChIInChI=1S/C25H26BrN5O2.ClH/c1-33-22-5-3-17(11-21(22)26)15-28-23-20-10-16(14-27)2-4-19(20)24(30-29-23)31-8-6-25(7-9-31)12-18(32)13-25;/h2-5,10-11,18,32H,6-9,12-13,15H2,1H3,(H,28,29);1H
InChIKeyRBPHQLDJSCPFTQ-UHFFFAOYSA-N
MW544.88 g/mol
LogP5.05
Rot. Bonds5

About 4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride

4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride (PubChem CID 22744555) has the molecular formula C25H27BrClN5O2 and a molecular weight of 544.88 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride
PubChem CID22744555
Molecular FormulaC25H27BrClN5O2
Molecular Weight544.88 g/mol
Exact Mass543.10
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride
SMILESCOc1ccc(CNc2nnc(N3CCC4(CC3)CC(O)C4)c3ccc(C#N)cc23)cc1Br.Cl
InChIInChI=1S/C25H26BrN5O2.ClH/c1-33-22-5-3-17(11-21(22)26)15-28-23-20-10-16(14-27)2-4-19(20)24(30-29-23)31-8-6-25(7-9-31)12-18(32)13-25;/h2-5,10-11,18,32H,6-9,12-13,15H2,1H3,(H,28,29);1H
InChIKeyRBPHQLDJSCPFTQ-UHFFFAOYSA-N
XLogP5.05
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.88
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-chloro-4-hydroxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile
CID 10138764
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
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-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride
CID 158874888
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-oxo-1-pyridinyl)phthalazine-6-carbonitrile
CID 22004398
1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride
CID 162243259
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-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
CID 10836947
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride
CID 22004377
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride (CID 22744555) is 4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride is COc1ccc(CNc2nnc(N3CCC4(CC3)CC(O)C4)c3ccc(C#N)cc23)cc1Br.Cl.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride?
The InChIKey is RBPHQLDJSCPFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2.ClH/c1-33-22-5-3-17(11-21(22)26)15-28-23-20-10-16(14-27)2-4-19(20)24(30-29-23)31-8-6-25(7-9-31)12-18(32)13-25;/h2-5,10-11,18,32H,6-9,12-13,15H2,1H3,(H,28,29);1H.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride?
4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride has a molecular weight of 544.88 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride is sourced from PubChem (CID 22744555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).