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

C24H24N4O3 — CID 26761733

IUPACmethyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1Cc1cccc(C#N)c1
InChIInChI=1S/C24H24N4O3/c1-30-20-8-6-17(7-9-20)13-28-16-26-21-11-22(24(29)31-2)27(15-23(21)28)14-19-5-3-4-18(10-19)12-25/h3-10,16,22H,11,13-15H2,1-2H3/t22-/m0/s1
InChIKeyGHZCPHOEDGYXLW-QFIPXVFZSA-N
MW416.48 g/mol
LogP2.91
Rot. Bonds6

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

methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 26761733) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID26761733
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Namemethyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1Cc1cccc(C#N)c1
InChIInChI=1S/C24H24N4O3/c1-30-20-8-6-17(7-9-20)13-28-16-26-21-11-22(24(29)31-2)27(15-23(21)28)14-19-5-3-4-18(10-19)12-25/h3-10,16,22H,11,13-15H2,1-2H3/t22-/m0/s1
InChIKeyGHZCPHOEDGYXLW-QFIPXVFZSA-N
XLogP2.91
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 26761733) is methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1Cc1cccc(C#N)c1.
What is the InChIKey of methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is GHZCPHOEDGYXLW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-30-20-8-6-17(7-9-20)13-28-16-26-21-11-22(24(29)31-2)27(15-23(21)28)14-19-5-3-4-18(10-19)12-25/h3-10,16,22H,11,13-15H2,1-2H3/t22-/m0/s1.
What are the key properties of methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-5-[(3-cyanophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 26761733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).