[2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone

C28H28N4O2 — CID 6407317

IUPAC[2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESCOc1ccc(Nc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1C(=O)N1CCCCC1
InChIInChI=1S/C28H28N4O2/c1-19-10-12-20(13-11-19)26-22-8-4-5-9-23(22)27(31-30-26)29-21-14-15-25(34-2)24(18-21)28(33)32-16-6-3-7-17-32/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,29,31)
InChIKeySCXVLXCGVBVLJG-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.98
Rot. Bonds5

About [2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone

[2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 6407317) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID6407317
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name[2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESCOc1ccc(Nc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1C(=O)N1CCCCC1
InChIInChI=1S/C28H28N4O2/c1-19-10-12-20(13-11-19)26-22-8-4-5-9-23(22)27(31-30-26)29-21-14-15-25(34-2)24(18-21)28(33)32-16-6-3-7-17-32/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,29,31)
InChIKeySCXVLXCGVBVLJG-UHFFFAOYSA-N
XLogP5.98
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

4-(4-(4-(Chlorodifluoromethoxy)phenylamino)phthalazin-1-yl)benzamide
CID 5187941
2-methoxy-N-methyl-5-[(4-methylphthalazin-1-yl)amino]benzamide
CID 1394690
2-methoxy-N-methyl-5-{[4-(4-methyl-3-sulfamoylphenyl)phthalazin-1-yl]amino}benzamide
CID 1417677
Methyl 4-[4-({4-[chloro(difluoro)methoxy]phenyl}amino)phthalazin-1-yl]benzoate
CID 5292029
5-({4-[3-(cyclohexylsulfamoyl)-4-methylphenyl]phthalazin-1-yl}amino)-2-methoxy-N-methylbenzamide
CID 6412329
N,N-Diethyl-4-[4-(4-hydroxy-phenylamino)-phthalazin-1-yl]-benzamide
CID 1386453
4-{4-[(4-Methoxyphenyl)amino]phthalazin-1-yl}benzamide
CID 1391316
5-((4-(4-Hydroxyphenyl)phthalazin-1-yl)amino)-2-methoxybenzamide
CID 1384343
4-(4-methoxyphenyl)-N-[4-methoxy-3-(1-piperidinylcarbonyl)phenyl]-1-phthalazinamine
CID 6403605
(2-Methoxy-5-((4-phenylphthalazin-1-yl)amino)phenyl)(piperidin-1-yl)methanone
CID 6413332
(4-(4-(4-Methoxyphenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891044
(4-(4-(3-Methoxyphenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891046

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 6407317) is [2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone is COc1ccc(Nc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1C(=O)N1CCCCC1.
What is the InChIKey of [2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is SCXVLXCGVBVLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-19-10-12-20(13-11-19)26-22-8-4-5-9-23(22)27(31-30-26)29-21-14-15-25(34-2)24(18-21)28(33)32-16-6-3-7-17-32/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,29,31).
What are the key properties of [2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone?
[2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 452.56 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 6407317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).