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

C14H21N3O3 — CID 25339048

IUPACmethyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(C)c2CN1C1CCOCC1
InChIInChI=1S/C14H21N3O3/c1-16-9-15-11-7-12(14(18)19-2)17(8-13(11)16)10-3-5-20-6-4-10/h9-10,12H,3-8H2,1-2H3/t12-/m0/s1
InChIKeyCOZFCXAXGMFVTA-LBPRGKRZSA-N
MW279.34 g/mol
LogP0.50
Rot. Bonds2

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

methyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 25339048) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID25339048
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(C)c2CN1C1CCOCC1
InChIInChI=1S/C14H21N3O3/c1-16-9-15-11-7-12(14(18)19-2)17(8-13(11)16)10-3-5-20-6-4-10/h9-10,12H,3-8H2,1-2H3/t12-/m0/s1
InChIKeyCOZFCXAXGMFVTA-LBPRGKRZSA-N
XLogP0.50
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 25339048) is methyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1Cc2ncn(C)c2CN1C1CCOCC1.
What is the InChIKey of methyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is COZFCXAXGMFVTA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16-9-15-11-7-12(14(18)19-2)17(8-13(11)16)10-3-5-20-6-4-10/h9-10,12H,3-8H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-methyl-5-(oxan-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 25339048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).