tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate

C34H38N4O3 — CID 155600400

About tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate

tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (PubChem CID 155600400) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
• PubChem CID: 155600400
• Molecular Formula: C34H38N4O3
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.29
• IUPAC Name: tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(C2=CCN(CC3CCCN3c3ccccc3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C34H38N4O3/c1-34(2,3)41-33(39)30-12-11-25(21-31(30)40-29-20-26-13-16-35-32(26)36-22-29)24-14-18-37(19-15-24)23-28-10-7-17-38(28)27-8-5-4-6-9-27/h4-6,8-9,11-14,16,20-22,28H,7,10,15,17-19,23H2,1-3H3,(H,35,36)
• InChIKey: IKVCUWLQZSKLMU-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 70.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?

The IUPAC name of tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (CID 155600400) is tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate.

What is the SMILES notation for tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?

The canonical SMILES for tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is CC(C)(C)OC(=O)c1ccc(C2=CCN(CC3CCCN3c3ccccc3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?

The InChIKey is IKVCUWLQZSKLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-34(2,3)41-33(39)30-12-11-25(21-31(30)40-29-20-26-13-16-35-32(26)36-22-29)24-14-18-37(19-15-24)23-28-10-7-17-38(28)27-8-5-4-6-9-27/h4-6,8-9,11-14,16,20-22,28H,7,10,15,17-19,23H2,1-3H3,(H,35,36).

What are the key properties of tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?

tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate has a molecular weight of 550.70 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is sourced from PubChem (CID 155600400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).