4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid

C23H21N5O3 — CID 38344319

IUPAC4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
SMILESCc1cccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3Cc3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C23H21N5O3/c1-14-3-2-4-17(9-14)21-26-22(31-27-21)20-10-18-19(25-13-24-18)12-28(20)11-15-5-7-16(8-6-15)23(29)30/h2-9,13,20H,10-12H2,1H3,(H,24,25)(H,29,30)/t20-/m0/s1
InChIKeyFCPXTAQFOBOBFJ-FQEVSTJZSA-N
MW415.45 g/mol
LogP3.77
Rot. Bonds5

About 4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid

4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid (PubChem CID 38344319) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
PubChem CID38344319
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
SMILESCc1cccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3Cc3ccc(C(=O)O)cc3)n2)c1
InChIInChI=1S/C23H21N5O3/c1-14-3-2-4-17(9-14)21-26-22(31-27-21)20-10-18-19(25-13-24-18)12-28(20)11-15-5-7-16(8-6-15)23(29)30/h2-9,13,20H,10-12H2,1H3,(H,24,25)(H,29,30)/t20-/m0/s1
InChIKeyFCPXTAQFOBOBFJ-FQEVSTJZSA-N
XLogP3.77
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid (CID 38344319) is 4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid is Cc1cccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3Cc3ccc(C(=O)O)cc3)n2)c1.
What is the InChIKey of 4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The InChIKey is FCPXTAQFOBOBFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14-3-2-4-17(9-14)21-26-22(31-27-21)20-10-18-19(25-13-24-18)12-28(20)11-15-5-7-16(8-6-15)23(29)30/h2-9,13,20H,10-12H2,1H3,(H,24,25)(H,29,30)/t20-/m0/s1.
What are the key properties of 4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid has a molecular weight of 415.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 38344319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).