tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate

C27H33N5O4 — CID 71451956

IUPACtert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCn1nc(CC(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C27H33N5O4/c1-27(2,3)36-26(35)32-15-13-31(14-16-32)18-19-9-11-20(12-10-19)28-24(33)17-23-21-7-5-6-8-22(21)25(34)30(4)29-23/h5-12H,13-18H2,1-4H3,(H,28,33)
InChIKeyGSXXTLWPQMHHDJ-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 71451956) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID71451956
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Nametert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCn1nc(CC(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O
InChIInChI=1S/C27H33N5O4/c1-27(2,3)36-26(35)32-15-13-31(14-16-32)18-19-9-11-20(12-10-19)28-24(33)17-23-21-7-5-6-8-22(21)25(34)30(4)29-23/h5-12H,13-18H2,1-4H3,(H,28,33)
InChIKeyGSXXTLWPQMHHDJ-UHFFFAOYSA-N
XLogP3.17
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate 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

N-(4-fluorophenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 709340
2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(4-methylphenyl)acetamide
CID 600118
4-({3-[(4-Phenylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133279
4-[[3,4-difluoro-5-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 145960349
3-methyl-4-oxo-N-(2-pyrrolidin-1-ylphenyl)phthalazine-1-carboxamide
CID 2714733
3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide
CID 4784122
N-(2,4-dimethylphenyl)-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide
CID 648380
2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-N-o-tolyl-acetamide
CID 745849
N,N-diethyl-4-{[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]amino}benzamide
CID 1306519
N-{4-[(diethylamino)carbonyl]phenyl}-4-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzamide
CID 2000148
4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(4-methylphenyl)benzamide
CID 2203185
N-Indan-5-yl-2-(3-methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetamide
CID 652384

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 71451956) is tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate is Cn1nc(CC(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O.
What is the InChIKey of tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is GSXXTLWPQMHHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-27(2,3)36-26(35)32-15-13-31(14-16-32)18-19-9-11-20(12-10-19)28-24(33)17-23-21-7-5-6-8-22(21)25(34)30(4)29-23/h5-12H,13-18H2,1-4H3,(H,28,33).
What are the key properties of tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71451956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).