methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C16H19N3O4S — CID 74443171

IUPACmethyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)C1Cc2ncn(Cc3ccccc3)c2CN1S(C)(=O)=O
InChIInChI=1S/C16H19N3O4S/c1-23-16(20)14-8-13-15(10-19(14)24(2,21)22)18(11-17-13)9-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3
InChIKeyXHTLRYJDPQTQRM-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.79
Rot. Bonds4

About methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 74443171) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID74443171
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Namemethyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)C1Cc2ncn(Cc3ccccc3)c2CN1S(C)(=O)=O
InChIInChI=1S/C16H19N3O4S/c1-23-16(20)14-8-13-15(10-19(14)24(2,21)22)18(11-17-13)9-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3
InChIKeyXHTLRYJDPQTQRM-UHFFFAOYSA-N
XLogP0.79
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163096296
methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 162885362
methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26745450
methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 14457639
methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443187
methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443176
methyl 5-(benzenesulfonyl)-3-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74508041
methyl 3-benzyl-5-(cyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443179
methyl (6R)-5-benzoyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 162959512
methyl (6S)-3-benzyl-5-[4-(dimethylamino)benzoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 25317673
methyl (6S)-3-[(4-chlorophenyl)methyl]-5-(2-methoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26745487
methyl (6S)-5-(2-methoxyacetyl)-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26745461

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 74443171) is methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)C1Cc2ncn(Cc3ccccc3)c2CN1S(C)(=O)=O.
What is the InChIKey of methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is XHTLRYJDPQTQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-23-16(20)14-8-13-15(10-19(14)24(2,21)22)18(11-17-13)9-12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3.
What are the key properties of methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 74443171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).