[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C23H23N3O4 — CID 2534776

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)N2CCc3ccccc3C2)c2ccccc2c1=O
InChIInChI=1S/C23H23N3O4/c1-15(2)26-22(28)19-10-6-5-9-18(19)21(24-26)23(29)30-14-20(27)25-12-11-16-7-3-4-8-17(16)13-25/h3-10,15H,11-14H2,1-2H3
InChIKeyWSBWHVWTMPPKIN-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.72
Rot. Bonds4

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 2534776) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID2534776
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)N2CCc3ccccc3C2)c2ccccc2c1=O
InChIInChI=1S/C23H23N3O4/c1-15(2)26-22(28)19-10-6-5-9-18(19)21(24-26)23(29)30-14-20(27)25-12-11-16-7-3-4-8-17(16)13-25/h3-10,15H,11-14H2,1-2H3
InChIKeyWSBWHVWTMPPKIN-UHFFFAOYSA-N
XLogP2.72
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate with MolForge

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Related Compounds

[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 7500662
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534857
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786641
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795464
(2-morpholin-4-yl-2-oxoethyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500559
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926753
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706321
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55357347
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3954046

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 2534776) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OCC(=O)N2CCc3ccccc3C2)c2ccccc2c1=O.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is WSBWHVWTMPPKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15(2)26-22(28)19-10-6-5-9-18(19)21(24-26)23(29)30-14-20(27)25-12-11-16-7-3-4-8-17(16)13-25/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 2534776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).