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

C13H19N3O3 — CID 25338996

IUPACmethyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1C(C)=O
InChIInChI=1S/C13H19N3O3/c1-8(2)16-7-14-10-5-11(13(18)19-4)15(9(3)17)6-12(10)16/h7-8,11H,5-6H2,1-4H3/t11-/m0/s1
InChIKeyOLQUYPNEDNMZGB-NSHDSACASA-N
MW265.31 g/mol
LogP0.91
Rot. Bonds2

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

methyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 25338996) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID25338996
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1C(C)=O
InChIInChI=1S/C13H19N3O3/c1-8(2)16-7-14-10-5-11(13(18)19-4)15(9(3)17)6-12(10)16/h7-8,11H,5-6H2,1-4H3/t11-/m0/s1
InChIKeyOLQUYPNEDNMZGB-NSHDSACASA-N
XLogP0.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 25338996) is methyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1C(C)=O.
What is the InChIKey of methyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is OLQUYPNEDNMZGB-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8(2)16-7-14-10-5-11(13(18)19-4)15(9(3)17)6-12(10)16/h7-8,11H,5-6H2,1-4H3/t11-/m0/s1.
What are the key properties of methyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-5-acetyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 25338996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).