(3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one

C12H17N3O2 — CID 95292782

IUPAC(3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one
SMILESC[C@@H]1C[C@H](N2CCc3c(ncn3C)C2)C(=O)O1
InChIInChI=1S/C12H17N3O2/c1-8-5-11(12(16)17-8)15-4-3-10-9(6-15)13-7-14(10)2/h7-8,11H,3-6H2,1-2H3/t8-,11+/m1/s1
InChIKeyNJDDVKKQGRZOIR-KCJUWKMLSA-N
MW235.29 g/mol
LogP0.48
Rot. Bonds1

About (3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one

(3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one (PubChem CID 95292782) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one
PubChem CID95292782
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one
SMILESC[C@@H]1C[C@H](N2CCc3c(ncn3C)C2)C(=O)O1
InChIInChI=1S/C12H17N3O2/c1-8-5-11(12(16)17-8)15-4-3-10-9(6-15)13-7-14(10)2/h7-8,11H,3-6H2,1-2H3/t8-,11+/m1/s1
InChIKeyNJDDVKKQGRZOIR-KCJUWKMLSA-N
XLogP0.48
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one?
The IUPAC name of (3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one (CID 95292782) is (3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one?
The canonical SMILES for (3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one is C[C@@H]1C[C@H](N2CCc3c(ncn3C)C2)C(=O)O1.
What is the InChIKey of (3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one?
The InChIKey is NJDDVKKQGRZOIR-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-5-11(12(16)17-8)15-4-3-10-9(6-15)13-7-14(10)2/h7-8,11H,3-6H2,1-2H3/t8-,11+/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one?
(3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)oxolan-2-one is sourced from PubChem (CID 95292782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).