4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide

C26H23Cl2N5O2 — CID 42878384

IUPAC4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c3ccccc23)cc1
InChIInChI=1S/C26H23Cl2N5O2/c1-35-19-9-6-17(7-10-19)29-26(34)24-20-4-2-3-5-21(20)25(31-30-24)33-14-12-32(13-15-33)18-8-11-22(27)23(28)16-18/h2-11,16H,12-15H2,1H3,(H,29,34)
InChIKeyQYHATYSAPSGRPJ-UHFFFAOYSA-N
MW508.41 g/mol
LogP5.52
Rot. Bonds5

About 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide

4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide (PubChem CID 42878384) has the molecular formula C26H23Cl2N5O2 and a molecular weight of 508.41 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide
PubChem CID42878384
Molecular FormulaC26H23Cl2N5O2
Molecular Weight508.41 g/mol
Exact Mass507.12
IUPAC Name4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c3ccccc23)cc1
InChIInChI=1S/C26H23Cl2N5O2/c1-35-19-9-6-17(7-10-19)29-26(34)24-20-4-2-3-5-21(20)25(31-30-24)33-14-12-32(13-15-33)18-8-11-22(27)23(28)16-18/h2-11,16H,12-15H2,1H3,(H,29,34)
InChIKeyQYHATYSAPSGRPJ-UHFFFAOYSA-N
XLogP5.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690891
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 42878379
N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690905
[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phthalazin-1-yl]-(4-phenylpiperazin-1-yl)methanone
CID 42878392
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)phthalazine-1-carboxamide
CID 42690680
4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-morpholin-4-ylphthalazine-1-carboxamide
CID 42691125
N-(4-methoxyphenyl)-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109215246
4-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113113244
N-(3-chlorophenyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690640
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
[4-[4-(3-methoxyphenyl)piperazin-1-yl]phthalazin-1-yl]-pyrrolidin-1-ylmethanone
CID 42691115
[4-[4-(3-methoxyphenyl)piperazin-1-yl]phthalazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 42691138

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide?
The IUPAC name of 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide (CID 42878384) is 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide.
What is the SMILES notation for 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide?
The canonical SMILES for 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide is COc1ccc(NC(=O)c2nnc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide?
The InChIKey is QYHATYSAPSGRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O2/c1-35-19-9-6-17(7-10-19)29-26(34)24-20-4-2-3-5-21(20)25(31-30-24)33-14-12-32(13-15-33)18-8-11-22(27)23(28)16-18/h2-11,16H,12-15H2,1H3,(H,29,34).
What are the key properties of 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide?
4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide has a molecular weight of 508.41 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)phthalazine-1-carboxamide is sourced from PubChem (CID 42878384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).