[(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone

C29H30N4O — CID 124958635

About [(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone

[(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone (PubChem CID 124958635) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is [(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

• Compound Name: [(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone
• PubChem CID: 124958635
• Molecular Formula: C29H30N4O
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.24
• IUPAC Name: [(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone
• SMILES: Cc1nccn1Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4ccncc4c2)C3)c1
• InChI: InChI=1S/C29H30N4O/c1-20-31-11-12-32(20)19-22-3-2-4-25(15-22)29(34)33-27-7-8-28(33)17-23(16-27)13-21-5-6-24-9-10-30-18-26(24)14-21/h2-6,9-12,14-15,18,23,27-28H,7-8,13,16-17,19H2,1H3/t27-,28-/m0/s1
• InChIKey: GHUVFJNVHSACTM-NSOVKSMOSA-N
• XLogP: 5.41
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone?

The IUPAC name of [(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone (CID 124958635) is [(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone.

What is the SMILES notation for [(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone?

The canonical SMILES for [(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone is Cc1nccn1Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4ccncc4c2)C3)c1.

What is the InChIKey of [(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone?

The InChIKey is GHUVFJNVHSACTM-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H30N4O/c1-20-31-11-12-32(20)19-22-3-2-4-25(15-22)29(34)33-27-7-8-28(33)17-23(16-27)13-21-5-6-24-9-10-30-18-26(24)14-21/h2-6,9-12,14-15,18,23,27-28H,7-8,13,16-17,19H2,1H3/t27-,28-/m0/s1.

What are the key properties of [(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone?

[(1S,5S)-3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone has a molecular weight of 450.59 g/mol, XLogP of 5.41, 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-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 124958635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).