N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide

C28H26N6O2 — CID 77443545

IUPACN-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2nnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)C(C)C3)c3ccccc23)cc1
InChIInChI=1S/C28H26N6O2/c1-19-18-33(15-16-34(19)28(35)30-22-11-7-20(17-29)8-12-22)27-25-6-4-3-5-24(25)26(31-32-27)21-9-13-23(36-2)14-10-21/h3-14,19H,15-16,18H2,1-2H3,(H,30,35)
InChIKeyNAVJKMGZIBPWEB-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.92
Rot. Bonds4

About N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide

N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 77443545) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
PubChem CID77443545
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC NameN-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2nnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)C(C)C3)c3ccccc23)cc1
InChIInChI=1S/C28H26N6O2/c1-19-18-33(15-16-34(19)28(35)30-22-11-7-20(17-29)8-12-22)27-25-6-4-3-5-24(25)26(31-32-27)21-9-13-23(36-2)14-10-21/h3-14,19H,15-16,18H2,1-2H3,(H,30,35)
InChIKeyNAVJKMGZIBPWEB-UHFFFAOYSA-N
XLogP4.92
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide 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

(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 58379041
(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
CID 67379381
N-(4-chlorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67343692
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 67346885
(2S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 67344069
(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67344704
(2S,6R)-N-(4-cyanophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 58379072
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67344381
N-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 123727358
(2S)-4-[4-(4-aminophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 89060818
1-[4-(4-methoxyphenyl)phthalazin-1-yl]-N-methylpiperidine-3-carboxamide
CID 75452882
[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 46891165

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide (CID 77443545) is N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide is COc1ccc(-c2nnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)C(C)C3)c3ccccc23)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is NAVJKMGZIBPWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-19-18-33(15-16-34(19)28(35)30-22-11-7-20(17-29)8-12-22)27-25-6-4-3-5-24(25)26(31-32-27)21-9-13-23(36-2)14-10-21/h3-14,19H,15-16,18H2,1-2H3,(H,30,35).
What are the key properties of N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide?
N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 77443545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).