7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione

C20H28N2O6 — CID 71521235

IUPAC7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione
SMILESCc1cc2c3c(c1C)C(C)(C)CCn3c(=O)c(=O)n2C[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C20H28N2O6/c1-10-7-12-16-15(11(10)2)20(3,4)5-6-21(16)18(27)19(28)22(12)8-13(24)17(26)14(25)9-23/h7,13-14,17,23-26H,5-6,8-9H2,1-4H3/t13-,14+,17-/m0/s1
InChIKeyLYYBLXIQELVYAH-VBQJREDUSA-N
MW392.45 g/mol
LogP-0.46
Rot. Bonds5

About 7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione

7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione (PubChem CID 71521235) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione.

Molecular Properties

Compound Name7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione
PubChem CID71521235
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione
SMILESCc1cc2c3c(c1C)C(C)(C)CCn3c(=O)c(=O)n2C[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C20H28N2O6/c1-10-7-12-16-15(11(10)2)20(3,4)5-6-21(16)18(27)19(28)22(12)8-13(24)17(26)14(25)9-23/h7,13-14,17,23-26H,5-6,8-9H2,1-4H3/t13-,14+,17-/m0/s1
InChIKeyLYYBLXIQELVYAH-VBQJREDUSA-N
XLogP-0.46
TPSA124.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione?
The IUPAC name of 7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione (CID 71521235) is 7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione.
What is the SMILES notation for 7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione?
The canonical SMILES for 7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione is Cc1cc2c3c(c1C)C(C)(C)CCn3c(=O)c(=O)n2C[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione?
The InChIKey is LYYBLXIQELVYAH-VBQJREDUSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-10-7-12-16-15(11(10)2)20(3,4)5-6-21(16)18(27)19(28)22(12)8-13(24)17(26)14(25)9-23/h7,13-14,17,23-26H,5-6,8-9H2,1-4H3/t13-,14+,17-/m0/s1.
What are the key properties of 7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione?
7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione has a molecular weight of 392.45 g/mol, XLogP of -0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione is sourced from PubChem (CID 71521235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).