2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

C36H45ClN4O2 — CID 24803316

IUPAC2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1CCNCCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIInChI=1S/C36H45ClN4O2/c37-31-17-13-30(14-18-31)28-35-33-11-3-4-12-34(33)36(42)41(39-35)26-22-38-21-6-5-10-29-15-19-32(20-16-29)43-27-9-25-40-23-7-1-2-8-24-40/h3-4,11-20,38H,1-2,5-10,21-28H2
InChIKeyUUYDLXMNWLLYQV-UHFFFAOYSA-N
MW601.24 g/mol
LogP6.90
Rot. Bonds15

About 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (PubChem CID 24803316) has the molecular formula C36H45ClN4O2 and a molecular weight of 601.24 g/mol. Its IUPAC name is 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
PubChem CID24803316
Molecular FormulaC36H45ClN4O2
Molecular Weight601.24 g/mol
Exact Mass600.32
IUPAC Name2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1CCNCCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIInChI=1S/C36H45ClN4O2/c37-31-17-13-30(14-18-31)28-35-33-11-3-4-12-34(33)36(42)41(39-35)26-22-38-21-6-5-10-29-15-19-32(20-16-29)43-27-9-25-40-23-7-1-2-8-24-40/h3-4,11-20,38H,1-2,5-10,21-28H2
InChIKeyUUYDLXMNWLLYQV-UHFFFAOYSA-N
XLogP6.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.24
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gsk-1004723
CID 17747460
2-[[(2S)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
CID 24803482
2-[[(2R)-1-[5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
CID 24803483
2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 24803638
2-({(2R)-1-[4-(4-{[3-(Hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)butyl]-2-pyrrolidinyl}methyl)-4-[(4-hydroxyphenyl)methyl]-1(2H)-phthalazinone
CID 24803639
4-[(4-Chlorophenyl)methyl]-2-{1-[(4-{[3-(hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)methyl]hexahydro-1H-azepin-4-yl}-1(2H)-phthalazinone
CID 24803641
4-[(4-Chlorophenyl)methyl]-2-{1-[3-(4-{[3-(hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)propyl]hexahydro-1H-azepin-4-yl}-1(2H)-phthalazinone
CID 24803798
4-[(4-Chlorophenyl)methyl]-2-{2-[[4-(4-{[3-(hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)butyl](methyl)amino]ethyl}-1(2H)-phthalazinone
CID 24803480
4-[(4-Chlorophenyl)methyl]-2-{1-[2-(4-{[3-(hexahydro-1H-azepin-1-yl)propyl]oxy}phenyl)ethyl]hexahydro-1H-azepin-4-yl}-1(2H)-phthalazinone
CID 24803797
2-[1-[4-[4-[3-(Azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
CID 24803799
2-[(4-Chlorophenyl)methyl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]phthalazin-1-one
CID 56661999
2-[(4-chlorophenyl)methyl]-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phthalazin-1-one
CID 56675784

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (CID 24803316) is 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1CCNCCCCc1ccc(OCCCN2CCCCCC2)cc1.
What is the InChIKey of 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The InChIKey is UUYDLXMNWLLYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClN4O2/c37-31-17-13-30(14-18-31)28-35-33-11-3-4-12-34(33)36(42)41(39-35)26-22-38-21-6-5-10-29-15-19-32(20-16-29)43-27-9-25-40-23-7-1-2-8-24-40/h3-4,11-20,38H,1-2,5-10,21-28H2.
What are the key properties of 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one has a molecular weight of 601.24 g/mol, XLogP of 6.90, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 24803316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).