tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate

C25H28ClN5O3 — CID 142744156

IUPACtert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C25H28ClN5O3/c1-25(2,3)34-24(33)27-16-21(32)30-12-14-31(15-13-30)23-20-7-5-4-6-19(20)22(28-29-23)17-8-10-18(26)11-9-17/h4-11H,12-16H2,1-3H3,(H,27,33)
InChIKeyGQCWUTCBMSYVJP-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 142744156) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID142744156
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Nametert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C25H28ClN5O3/c1-25(2,3)34-24(33)27-16-21(32)30-12-14-31(15-13-30)23-20-7-5-4-6-19(20)22(28-29-23)17-8-10-18(26)11-9-17/h4-11H,12-16H2,1-3H3,(H,27,33)
InChIKeyGQCWUTCBMSYVJP-UHFFFAOYSA-N
XLogP4.12
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
ethyl 2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-methylpropanoate
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tert-butyl N-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]carbamate
CID 174664106
3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid
CID 134470834
tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916056
2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-N-ethyl-4-methylpent-1-en-3-amine
CID 134471397
tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
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tert-butyl N-[2-[4-(2-chloroanilino)piperidin-1-yl]-2-oxoethyl]carbamate
CID 66591390
2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 664563
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 58378947
1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-2-piperidin-1-ylethanone
CID 2952093
tert-butyl N-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 142744156) is tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is GQCWUTCBMSYVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-25(2,3)34-24(33)27-16-21(32)30-12-14-31(15-13-30)23-20-7-5-4-6-19(20)22(28-29-23)17-8-10-18(26)11-9-17/h4-11H,12-16H2,1-3H3,(H,27,33).
What are the key properties of tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 481.98 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 142744156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).