methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C12H19N3O4S — CID 25338993

IUPACmethyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1S(C)(=O)=O
InChIInChI=1S/C12H19N3O4S/c1-8(2)14-7-13-9-5-10(12(16)19-3)15(6-11(9)14)20(4,17)18/h7-8,10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyNCQLHKRJBRUAFL-JTQLQIEISA-N
MW301.37 g/mol
LogP0.32
Rot. Bonds3

About methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 25338993) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID25338993
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namemethyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1S(C)(=O)=O
InChIInChI=1S/C12H19N3O4S/c1-8(2)14-7-13-9-5-10(12(16)19-3)15(6-11(9)14)20(4,17)18/h7-8,10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyNCQLHKRJBRUAFL-JTQLQIEISA-N
XLogP0.32
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 25338993) is methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1S(C)(=O)=O.
What is the InChIKey of methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is NCQLHKRJBRUAFL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8(2)14-7-13-9-5-10(12(16)19-3)15(6-11(9)14)20(4,17)18/h7-8,10H,5-6H2,1-4H3/t10-/m0/s1.
What are the key properties of methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-5-methylsulfonyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 25338993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).