(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate

C22H21N3O4 — CID 42883995

IUPAC(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(OC(C(=O)N1CCCCC1)c1ccccc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H21N3O4/c26-20-17-12-6-5-11-16(17)18(23-24-20)22(28)29-19(15-9-3-1-4-10-15)21(27)25-13-7-2-8-14-25/h1,3-6,9-12,19H,2,7-8,13-14H2,(H,24,26)
InChIKeyBNJPPUXVRJUGKG-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.83
Rot. Bonds4

About (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate

(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 42883995) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID42883995
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(OC(C(=O)N1CCCCC1)c1ccccc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H21N3O4/c26-20-17-12-6-5-11-16(17)18(23-24-20)22(28)29-19(15-9-3-1-4-10-15)21(27)25-13-7-2-8-14-25/h1,3-6,9-12,19H,2,7-8,13-14H2,(H,24,26)
InChIKeyBNJPPUXVRJUGKG-UHFFFAOYSA-N
XLogP2.83
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) isoquinoline-1-carboxylate
CID 56799706
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7542193
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 55442099
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 4-aminobenzoate
CID 7602095
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] pyridine-2-carboxylate
CID 9412619
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101152
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-chlorobenzoate
CID 7697298
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dichlorobenzoate
CID 7699428
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 97014651

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate (CID 42883995) is (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate is O=C(OC(C(=O)N1CCCCC1)c1ccccc1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is BNJPPUXVRJUGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-20-17-12-6-5-11-16(17)18(23-24-20)22(28)29-19(15-9-3-1-4-10-15)21(27)25-13-7-2-8-14-25/h1,3-6,9-12,19H,2,7-8,13-14H2,(H,24,26).
What are the key properties of (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate?
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 42883995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).