methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C22H22ClN3O4S — CID 162885362

IUPACmethyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H22ClN3O4S/c1-30-22(27)20-11-19-21(25(15-24-19)12-16-7-9-18(23)10-8-16)13-26(20)31(28,29)14-17-5-3-2-4-6-17/h2-10,15,20H,11-14H2,1H3/t20-/m1/s1
InChIKeyYMJBYVFGNPYBLD-HXUWFJFHSA-N
MW459.96 g/mol
LogP3.01
Rot. Bonds6

About methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 162885362) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID162885362
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Namemethyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H22ClN3O4S/c1-30-22(27)20-11-19-21(25(15-24-19)12-16-7-9-18(23)10-8-16)13-26(20)31(28,29)14-17-5-3-2-4-6-17/h2-10,15,20H,11-14H2,1H3/t20-/m1/s1
InChIKeyYMJBYVFGNPYBLD-HXUWFJFHSA-N
XLogP3.01
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate with MolForge

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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 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443171
methyl (6R)-5-benzoyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 162959512
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-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 14457639
methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74507982
methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26745450
methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443187
methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 162821329
methyl 5-(benzenesulfonyl)-3-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74508041
methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443176
methyl 3-benzyl-5-(cyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443179

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 162885362) is methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is YMJBYVFGNPYBLD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-30-22(27)20-11-19-21(25(15-24-19)12-16-7-9-18(23)10-8-16)13-26(20)31(28,29)14-17-5-3-2-4-6-17/h2-10,15,20H,11-14H2,1H3/t20-/m1/s1.
What are the key properties of methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 459.96 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 162885362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).