ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

C25H24N6O4 — CID 25339070

IUPACethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C25H24N6O4/c1-3-34-24(32)17-8-10-18(11-9-17)28-25(33)31-13-20-19(26-14-27-20)12-21(31)23-29-22(30-35-23)16-6-4-15(2)5-7-16/h4-11,14,21H,3,12-13H2,1-2H3,(H,26,27)(H,28,33)/t21-/m0/s1
InChIKeyINVZIUNBYNGYGF-NRFANRHFSA-N
MW472.51 g/mol
LogP4.28
Rot. Bonds5

About ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 25339070) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
PubChem CID25339070
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Nameethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C25H24N6O4/c1-3-34-24(32)17-8-10-18(11-9-17)28-25(33)31-13-20-19(26-14-27-20)12-21(31)23-29-22(30-35-23)16-6-4-15(2)5-7-16/h4-11,14,21H,3,12-13H2,1-2H3,(H,26,27)(H,28,33)/t21-/m0/s1
InChIKeyINVZIUNBYNGYGF-NRFANRHFSA-N
XLogP4.28
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 25339070) is ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1.
What is the InChIKey of ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The InChIKey is INVZIUNBYNGYGF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-3-34-24(32)17-8-10-18(11-9-17)28-25(33)31-13-20-19(26-14-27-20)12-21(31)23-29-22(30-35-23)16-6-4-15(2)5-7-16/h4-11,14,21H,3,12-13H2,1-2H3,(H,26,27)(H,28,33)/t21-/m0/s1.
What are the key properties of ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 472.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 25339070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).