tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C23H24N6O3 — CID 171614948

About tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 171614948) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 171614948
• Molecular Formula: C23H24N6O3
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.19
• IUPAC Name: tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(-c3c(C#N)cn(O)c4nccc3-4)cn1)C2
• InChI: InChI=1S/C23H24N6O3/c1-23(2,3)32-22(30)29-16-8-17(29)13-27(12-16)19-5-4-14(10-26-19)20-15(9-24)11-28(31)21-18(20)6-7-25-21/h4-7,10-11,16-17,31H,8,12-13H2,1-3H3
• InChIKey: MSOMRHOGGXMCKD-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 107.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 171614948) is tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(-c3c(C#N)cn(O)c4nccc3-4)cn1)C2.

What is the InChIKey of tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is MSOMRHOGGXMCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-23(2,3)32-22(30)29-16-8-17(29)13-27(12-16)19-5-4-14(10-26-19)20-15(9-24)11-28(31)21-18(20)6-7-25-21/h4-7,10-11,16-17,31H,8,12-13H2,1-3H3.

What are the key properties of tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 171614948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).