(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

C21H27N3O6 — CID 24576701

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCc1cc(=O)n(C)c(=O)n1C)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C21H27N3O6/c1-12(2)9-16(24-18(26)14-7-5-6-8-15(14)19(24)27)20(28)30-11-13-10-17(25)23(4)21(29)22(13)3/h5-6,10,12,14-16H,7-9,11H2,1-4H3
InChIKeyNITXPNMTNYPNHJ-UHFFFAOYSA-N
MW417.46 g/mol
LogP0.49
Rot. Bonds6

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (PubChem CID 24576701) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
PubChem CID24576701
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCc1cc(=O)n(C)c(=O)n1C)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C21H27N3O6/c1-12(2)9-16(24-18(26)14-7-5-6-8-15(14)19(24)27)20(28)30-11-13-10-17(25)23(4)21(29)22(13)3/h5-6,10,12,14-16H,7-9,11H2,1-4H3
InChIKeyNITXPNMTNYPNHJ-UHFFFAOYSA-N
XLogP0.49
TPSA107.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (CID 24576701) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCc1cc(=O)n(C)c(=O)n1C)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The InChIKey is NITXPNMTNYPNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-12(2)9-16(24-18(26)14-7-5-6-8-15(14)19(24)27)20(28)30-11-13-10-17(25)23(4)21(29)22(13)3/h5-6,10,12,14-16H,7-9,11H2,1-4H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate has a molecular weight of 417.46 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 24576701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).