(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

C23H21N3O5 — CID 92544123

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1cc(=O)n2ccccc2n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O5/c1-3-14(2)20(26-21(28)16-8-4-5-9-17(16)22(26)29)23(30)31-13-15-12-19(27)25-11-7-6-10-18(25)24-15/h4-12,14,20H,3,13H2,1-2H3/t14-,20-/m0/s1
InChIKeyNOHGXIFXGIZXRP-XOBRGWDASA-N
MW419.44 g/mol
LogP2.45
Rot. Bonds6

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 92544123) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID92544123
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1cc(=O)n2ccccc2n1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O5/c1-3-14(2)20(26-21(28)16-8-4-5-9-17(16)22(26)29)23(30)31-13-15-12-19(27)25-11-7-6-10-18(25)24-15/h4-12,14,20H,3,13H2,1-2H3/t14-,20-/m0/s1
InChIKeyNOHGXIFXGIZXRP-XOBRGWDASA-N
XLogP2.45
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-ylmethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942454
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100116
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethylthiadiazole-5-carboxylate
CID 42895383
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-phenylbutanoate
CID 45352057
(2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55935128
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate
CID 17471308
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55944378
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzoylbenzoate
CID 17424407
2-[(pentan-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672100
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942607

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 92544123) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCc1cc(=O)n2ccccc2n1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is NOHGXIFXGIZXRP-XOBRGWDASA-N. The full InChI is InChI=1S/C23H21N3O5/c1-3-14(2)20(26-21(28)16-8-4-5-9-17(16)22(26)29)23(30)31-13-15-12-19(27)25-11-7-6-10-18(25)24-15/h4-12,14,20H,3,13H2,1-2H3/t14-,20-/m0/s1.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate has a molecular weight of 419.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 92544123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).