[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate

C23H22N4O4 — CID 135831444

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O
InChIInChI=1S/C23H22N4O4/c1-3-4-13-27-22(29)16-10-6-5-9-15(16)19(26-27)23(30)31-14(2)20-24-18-12-8-7-11-17(18)21(28)25-20/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,28)/t14-/m0/s1
InChIKeyYZFOIDCWCNAIJR-AWEZNQCLSA-N
MW418.45 g/mol
LogP3.35
Rot. Bonds6

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 135831444) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID135831444
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O
InChIInChI=1S/C23H22N4O4/c1-3-4-13-27-22(29)16-10-6-5-9-15(16)19(26-27)23(30)31-14(2)20-24-18-12-8-7-11-17(18)21(28)25-20/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,28)/t14-/m0/s1
InChIKeyYZFOIDCWCNAIJR-AWEZNQCLSA-N
XLogP3.35
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 135990204
N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide
CID 135932294
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2640040
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731514
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 4535670
[(1S)-1-(3-nitrophenyl)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 8946878
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 135907225
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
CID 135906623
1-(4-oxo-3H-quinazolin-2-yl)ethyl quinoline-2-carboxylate
CID 135881200

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate (CID 135831444) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is YZFOIDCWCNAIJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-3-4-13-27-22(29)16-10-6-5-9-15(16)19(26-27)23(30)31-14(2)20-24-18-12-8-7-11-17(18)21(28)25-20/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,28)/t14-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 135831444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).