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

C23H23N3O4 — CID 25338966

IUPACmethyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(=O)COc1ccccc1
InChIInChI=1S/C23H23N3O4/c1-29-23(28)20-12-19-21(25(16-24-19)13-17-8-4-2-5-9-17)14-26(20)22(27)15-30-18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3/t20-/m0/s1
InChIKeyDRULHSJGKMQNAA-FQEVSTJZSA-N
MW405.45 g/mol
LogP2.44
Rot. Bonds6

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

methyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 25338966) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID25338966
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namemethyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(=O)COc1ccccc1
InChIInChI=1S/C23H23N3O4/c1-29-23(28)20-12-19-21(25(16-24-19)13-17-8-4-2-5-9-17)14-26(20)22(27)15-30-18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3/t20-/m0/s1
InChIKeyDRULHSJGKMQNAA-FQEVSTJZSA-N
XLogP2.44
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 25338966) is methyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(=O)COc1ccccc1.
What is the InChIKey of methyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is DRULHSJGKMQNAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-29-23(28)20-12-19-21(25(16-24-19)13-17-8-4-2-5-9-17)14-26(20)22(27)15-30-18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3/t20-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-benzyl-5-(2-phenoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 25338966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).