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

C17H22N2O5 — CID 90469248

IUPAC10,10-dimethyl-3-[(2S,3S)-2,3,4-trihydroxybutoxy]-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)CO)nc3cccc1c32
InChIInChI=1S/C17H22N2O5/c1-17(2)6-7-19-14-10(17)4-3-5-11(14)18-15(16(19)23)24-9-13(22)12(21)8-20/h3-5,12-13,20-22H,6-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyXTTAATMBFZUHCO-STQMWFEESA-N
MW334.37 g/mol
LogP0.17
Rot. Bonds5

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

10,10-dimethyl-3-[(2S,3S)-2,3,4-trihydroxybutoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 90469248) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 10,10-dimethyl-3-[(2S,3S)-2,3,4-trihydroxybutoxy]-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,3S)-2,3,4-trihydroxybutoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID90469248
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name10,10-dimethyl-3-[(2S,3S)-2,3,4-trihydroxybutoxy]-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)CO)nc3cccc1c32
InChIInChI=1S/C17H22N2O5/c1-17(2)6-7-19-14-10(17)4-3-5-11(14)18-15(16(19)23)24-9-13(22)12(21)8-20/h3-5,12-13,20-22H,6-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyXTTAATMBFZUHCO-STQMWFEESA-N
XLogP0.17
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 10,10-dimethyl-3-[(2S,3S)-2,3,4-trihydroxybutoxy]-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,3S)-2,3,4-trihydroxybutoxy]-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,3S)-2,3,4-trihydroxybutoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 90469248) is 10,10-dimethyl-3-[(2S,3S)-2,3,4-trihydroxybutoxy]-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,3S)-2,3,4-trihydroxybutoxy]-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,3S)-2,3,4-trihydroxybutoxy]-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)CO)nc3cccc1c32.
What is the InChIKey of 10,10-dimethyl-3-[(2S,3S)-2,3,4-trihydroxybutoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is XTTAATMBFZUHCO-STQMWFEESA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2)6-7-19-14-10(17)4-3-5-11(14)18-15(16(19)23)24-9-13(22)12(21)8-20/h3-5,12-13,20-22H,6-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 10,10-dimethyl-3-[(2S,3S)-2,3,4-trihydroxybutoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
10,10-dimethyl-3-[(2S,3S)-2,3,4-trihydroxybutoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 334.37 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-3-[(2S,3S)-2,3,4-trihydroxybutoxy]-1,4-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 90469248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).