9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C17H24N2O5 — CID 90469313

IUPAC9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCC1(C)CCn2c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cccc1c32
InChIInChI=1S/C17H24N2O5/c1-17(2)6-7-18-14-10(17)4-3-5-11(14)19(16(18)24)8-12(21)15(23)13(22)9-20/h3-5,12-13,15,20-23H,6-9H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyDVTANEKMGNXZBO-GUTXKFCHSA-N
MW336.39 g/mol
LogP-0.44
Rot. Bonds5

About 9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 90469313) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID90469313
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCC1(C)CCn2c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cccc1c32
InChIInChI=1S/C17H24N2O5/c1-17(2)6-7-18-14-10(17)4-3-5-11(14)19(16(18)24)8-12(21)15(23)13(22)9-20/h3-5,12-13,15,20-23H,6-9H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyDVTANEKMGNXZBO-GUTXKFCHSA-N
XLogP-0.44
TPSA107.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 90469313) is 9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CC1(C)CCn2c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cccc1c32.
What is the InChIKey of 9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is DVTANEKMGNXZBO-GUTXKFCHSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2)6-7-18-14-10(17)4-3-5-11(14)19(16(18)24)8-12(21)15(23)13(22)9-20/h3-5,12-13,15,20-23H,6-9H2,1-2H3/t12-,13+,15-/m0/s1.
What are the key properties of 9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 336.39 g/mol, XLogP of -0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 90469313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).