ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H33N7O3 — CID 121434894

About ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 121434894) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 121434894
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N[C@H]5CN6CCC5CC6)cc4)nc23)CC1
• InChI: InChI=1S/C28H33N7O3/c1-2-38-28(37)34-16-11-19(12-17-34)23-4-3-13-35-25(23)31-27(32-35)29-22-7-5-21(6-8-22)26(36)30-24-18-33-14-9-20(24)10-15-33/h3-8,11,13,20,24H,2,9-10,12,14-18H2,1H3,(H,29,32)(H,30,36)/t24-/m0/s1
• InChIKey: KLIIQQSECKCIQX-DEOSSOPVSA-N
• XLogP: 3.54
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 121434894) is ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N[C@H]5CN6CCC5CC6)cc4)nc23)CC1.

What is the InChIKey of ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is KLIIQQSECKCIQX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-2-38-28(37)34-16-11-19(12-17-34)23-4-3-13-35-25(23)31-27(32-35)29-22-7-5-21(6-8-22)26(36)30-24-18-33-14-9-20(24)10-15-33/h3-8,11,13,20,24H,2,9-10,12,14-18H2,1H3,(H,29,32)(H,30,36)/t24-/m0/s1.

What are the key properties of ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 515.62 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 121434894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).