tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate

C42H58N4O3Si — CID 155600597

About tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate

tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate (PubChem CID 155600597) has the molecular formula C42H58N4O3Si and a molecular weight of 695.04 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate
• PubChem CID: 155600597
• Molecular Formula: C42H58N4O3Si
• Molecular Weight: 695.04 g/mol
• Exact Mass: 694.43
• IUPAC Name: tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate
• SMILES: CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(Oc3cc(N4CCC(N5CCCC5c5ccccc5)CC4)ccc3C(=O)OC(C)(C)C)cnc21
• InChI: InChI=1S/C42H58N4O3Si/c1-29(2)50(30(3)4,31(5)6)46-25-19-33-26-36(28-43-40(33)46)48-39-27-35(17-18-37(39)41(47)49-42(7,8)9)44-23-20-34(21-24-44)45-22-13-16-38(45)32-14-11-10-12-15-32/h10-12,14-15,17-19,25-31,34,38H,13,16,20-24H2,1-9H3
• InChIKey: PQCUQJGUENGYTA-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 59.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.04
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?

The IUPAC name of tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate (CID 155600597) is tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate.

What is the SMILES notation for tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?

The canonical SMILES for tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate is CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(Oc3cc(N4CCC(N5CCCC5c5ccccc5)CC4)ccc3C(=O)OC(C)(C)C)cnc21.

What is the InChIKey of tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?

The InChIKey is PQCUQJGUENGYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N4O3Si/c1-29(2)50(30(3)4,31(5)6)46-25-19-33-26-36(28-43-40(33)46)48-39-27-35(17-18-37(39)41(47)49-42(7,8)9)44-23-20-34(21-24-44)45-22-13-16-38(45)32-14-11-10-12-15-32/h10-12,14-15,17-19,25-31,34,38H,13,16,20-24H2,1-9H3.

What are the key properties of tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate?

tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate has a molecular weight of 695.04 g/mol, XLogP of 10.61, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(2-phenylpyrrolidin-1-yl)piperidin-1-yl]-2-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxybenzoate is sourced from PubChem (CID 155600597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).