10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione

C18H24N2O6 — CID 90469180

IUPAC10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
SMILESCC1(C)CCn2c(=O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cccc1c32
InChIInChI=1S/C18H24N2O6/c1-18(2)6-7-19-14-10(18)4-3-5-11(14)20(17(26)16(19)25)8-12(22)15(24)13(23)9-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyFSUQCBSNIVWOHD-GUTXKFCHSA-N
MW364.40 g/mol
LogP-1.08
Rot. Bonds5

About 10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione

10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione (PubChem CID 90469180) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is 10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione.

Molecular Properties

Compound Name10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
PubChem CID90469180
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione
SMILESCC1(C)CCn2c(=O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cccc1c32
InChIInChI=1S/C18H24N2O6/c1-18(2)6-7-19-14-10(18)4-3-5-11(14)20(17(26)16(19)25)8-12(22)15(24)13(23)9-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyFSUQCBSNIVWOHD-GUTXKFCHSA-N
XLogP-1.08
TPSA124.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The IUPAC name of 10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione (CID 90469180) is 10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione.
What is the SMILES notation for 10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The canonical SMILES for 10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione is CC1(C)CCn2c(=O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cccc1c32.
What is the InChIKey of 10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
The InChIKey is FSUQCBSNIVWOHD-GUTXKFCHSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-18(2)6-7-19-14-10(18)4-3-5-11(14)20(17(26)16(19)25)8-12(22)15(24)13(23)9-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3/t12-,13+,15-/m0/s1.
What are the key properties of 10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione?
10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione has a molecular weight of 364.40 g/mol, XLogP of -1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,3-dione is sourced from PubChem (CID 90469180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).