tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H34N4O3 — CID 177260731

About tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 177260731) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 177260731
• Molecular Formula: C28H34N4O3
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.26
• IUPAC Name: tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1ccc(CCNC(=O)c3cnc4[nH]ccc4c3)cc1)C2
• InChI: InChI=1S/C28H34N4O3/c1-28(2,3)35-27(34)32-23-8-9-24(32)16-21(15-23)19-6-4-18(5-7-19)10-12-30-26(33)22-14-20-11-13-29-25(20)31-17-22/h4-7,11,13-14,17,21,23-24H,8-10,12,15-16H2,1-3H3,(H,29,31)(H,30,33)/t21?,23-,24+
• InChIKey: UAMRZGWFQIKONF-DIMPSALBSA-N
• XLogP: 5.18
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 177260731) is tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1ccc(CCNC(=O)c3cnc4[nH]ccc4c3)cc1)C2.

What is the InChIKey of tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UAMRZGWFQIKONF-DIMPSALBSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-28(2,3)35-27(34)32-23-8-9-24(32)16-21(15-23)19-6-4-18(5-7-19)10-12-30-26(33)22-14-20-11-13-29-25(20)31-17-22/h4-7,11,13-14,17,21,23-24H,8-10,12,15-16H2,1-3H3,(H,29,31)(H,30,33)/t21?,23-,24+.

What are the key properties of tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[4-[2-(1H-pyrrolo[2,3-b]pyridine-5-carbonylamino)ethyl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 177260731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).