[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C27H30N4O5 — CID 55468490

IUPAC[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C27H30N4O5/c1-18(2)16-31-26(34)22-11-7-6-10-21(22)24(29-31)27(35)36-17-23(32)30-14-12-19(13-15-30)25(33)28-20-8-4-3-5-9-20/h3-11,18-19H,12-17H2,1-2H3,(H,28,33)
InChIKeyAHYPFBMXNKPGSH-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.09
Rot. Bonds7

About [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 55468490) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID55468490
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C27H30N4O5/c1-18(2)16-31-26(34)22-11-7-6-10-21(22)24(29-31)27(35)36-17-23(32)30-14-12-19(13-15-30)25(33)28-20-8-4-3-5-9-20/h3-11,18-19H,12-17H2,1-2H3,(H,28,33)
InChIKeyAHYPFBMXNKPGSH-UHFFFAOYSA-N
XLogP3.09
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500559
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55453807
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500597
3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide
CID 55501814
[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500568
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500507
[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557682
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 2-phenylbutanoate
CID 55467847
4-(3-aminopyrrolidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 75513715
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946851
3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 78850673
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 55468490) is [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is AHYPFBMXNKPGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-18(2)16-31-26(34)22-11-7-6-10-21(22)24(29-31)27(35)36-17-23(32)30-14-12-19(13-15-30)25(33)28-20-8-4-3-5-9-20/h3-11,18-19H,12-17H2,1-2H3,(H,28,33).
What are the key properties of [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55468490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).