10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C18H24N2O6 — CID 90469179

IUPAC10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCC1(C)CCn2c(=O)c(OC[C@H](O)[C@H](O)[C@H](O)CO)nc3cccc1c32
InChIInChI=1S/C18H24N2O6/c1-18(2)6-7-20-14-10(18)4-3-5-11(14)19-16(17(20)25)26-9-13(23)15(24)12(22)8-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3/t12-,13+,15-/m1/s1
InChIKeyNHSUXRLXAFEXSH-VNHYZAJKSA-N
MW364.40 g/mol
LogP-0.47
Rot. Bonds6

About 10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 90469179) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is 10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID90469179
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCC1(C)CCn2c(=O)c(OC[C@H](O)[C@H](O)[C@H](O)CO)nc3cccc1c32
InChIInChI=1S/C18H24N2O6/c1-18(2)6-7-20-14-10(18)4-3-5-11(14)19-16(17(20)25)26-9-13(23)15(24)12(22)8-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3/t12-,13+,15-/m1/s1
InChIKeyNHSUXRLXAFEXSH-VNHYZAJKSA-N
XLogP-0.47
TPSA125.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 90469179) is 10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is CC1(C)CCn2c(=O)c(OC[C@H](O)[C@H](O)[C@H](O)CO)nc3cccc1c32.
What is the InChIKey of 10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is NHSUXRLXAFEXSH-VNHYZAJKSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-18(2)6-7-20-14-10(18)4-3-5-11(14)19-16(17(20)25)26-9-13(23)15(24)12(22)8-21/h3-5,12-13,15,21-24H,6-9H2,1-2H3/t12-,13+,15-/m1/s1.
What are the key properties of 10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 364.40 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 90469179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).