[(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone

C28H28N4O — CID 129457721

About [(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone

[(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone (PubChem CID 129457721) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is [(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone
• PubChem CID: 129457721
• Molecular Formula: C28H28N4O
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.23
• IUPAC Name: [(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone
• SMILES: O=C(c1ccccc1Cn1cccn1)N1[C@H]2CC[C@H]1CC(Cc1cccc3ccncc13)C2
• InChI: InChI=1S/C28H28N4O/c33-28(26-8-2-1-5-23(26)19-31-14-4-12-30-31)32-24-9-10-25(32)17-20(16-24)15-22-7-3-6-21-11-13-29-18-27(21)22/h1-8,11-14,18,20,24-25H,9-10,15-17,19H2/t24-,25-/m0/s1
• InChIKey: QOTCCHBUHCHBOF-DQEYMECFSA-N
• XLogP: 5.11
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone?

The IUPAC name of [(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone (CID 129457721) is [(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone.

What is the SMILES notation for [(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone?

The canonical SMILES for [(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone is O=C(c1ccccc1Cn1cccn1)N1[C@H]2CC[C@H]1CC(Cc1cccc3ccncc13)C2.

What is the InChIKey of [(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone?

The InChIKey is QOTCCHBUHCHBOF-DQEYMECFSA-N. The full InChI is InChI=1S/C28H28N4O/c33-28(26-8-2-1-5-23(26)19-31-14-4-12-30-31)32-24-9-10-25(32)17-20(16-24)15-22-7-3-6-21-11-13-29-18-27(21)22/h1-8,11-14,18,20,24-25H,9-10,15-17,19H2/t24-,25-/m0/s1.

What are the key properties of [(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone?

[(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone has a molecular weight of 436.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S)-3-(isoquinolin-8-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 129457721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).