2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide

C28H30N6O3 — CID 164537426

About 2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide

2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (PubChem CID 164537426) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
• PubChem CID: 164537426
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
• SMILES: C=CC(=O)N1[C@@H]2CC[C@H]1CN(C1CCNc3c1nn(-c1ccc(Oc4ccccc4)cc1)c3C(N)=O)C2
• InChI: InChI=1S/C28H30N6O3/c1-2-24(35)33-19-8-9-20(33)17-32(16-19)23-14-15-30-26-25(23)31-34(27(26)28(29)36)18-10-12-22(13-11-18)37-21-6-4-3-5-7-21/h2-7,10-13,19-20,23,30H,1,8-9,14-17H2,(H2,29,36)/t19-,20+,23?
• InChIKey: BHTBGUBZYYVHRA-DETIRCLXSA-N
• XLogP: 3.48
• TPSA: 105.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?

The IUPAC name of 2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (CID 164537426) is 2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?

The canonical SMILES for 2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is C=CC(=O)N1[C@@H]2CC[C@H]1CN(C1CCNc3c1nn(-c1ccc(Oc4ccccc4)cc1)c3C(N)=O)C2.

What is the InChIKey of 2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?

The InChIKey is BHTBGUBZYYVHRA-DETIRCLXSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-2-24(35)33-19-8-9-20(33)17-32(16-19)23-14-15-30-26-25(23)31-34(27(26)28(29)36)18-10-12-22(13-11-18)37-21-6-4-3-5-7-21/h2-7,10-13,19-20,23,30H,1,8-9,14-17H2,(H2,29,36)/t19-,20+,23?.

What are the key properties of 2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?

2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenoxyphenyl)-7-[(1S,5R)-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 164537426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).