4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile

C30H29N5O3 — CID 70872316

About 4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile

4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 70872316) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile
• PubChem CID: 70872316
• Molecular Formula: C30H29N5O3
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.23
• IUPAC Name: 4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile
• SMILES: Cc1cc(C)c(-c2nc3cc(OC4COC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C30H29N5O3/c1-18-11-19(2)25(30(36)35-9-7-22(8-10-35)21-5-3-20(14-31)4-6-21)12-24(18)29-33-26-13-28(32-15-27(26)34-29)38-23-16-37-17-23/h3-6,11-13,15,22-23H,7-10,16-17H2,1-2H3,(H,33,34)
• InChIKey: KVROYGYKPAYSRG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 104.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile?

The IUPAC name of 4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile (CID 70872316) is 4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile?

The canonical SMILES for 4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile is Cc1cc(C)c(-c2nc3cc(OC4COC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.

What is the InChIKey of 4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile?

The InChIKey is KVROYGYKPAYSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-18-11-19(2)25(30(36)35-9-7-22(8-10-35)21-5-3-20(14-31)4-6-21)12-24(18)29-33-26-13-28(32-15-27(26)34-29)38-23-16-37-17-23/h3-6,11-13,15,22-23H,7-10,16-17H2,1-2H3,(H,33,34).

What are the key properties of 4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile?

4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 507.59 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 70872316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).