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

C29H30N4O — CID 124961994

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

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 124961994) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 124961994
• Molecular Formula: C29H30N4O
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.24
• IUPAC Name: [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: Cc1nccn1Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4ncccc24)C3)c1
• InChI: InChI=1S/C29H30N4O/c1-20-30-13-14-32(20)19-21-5-2-7-24(15-21)29(34)33-25-10-11-26(33)18-22(17-25)16-23-6-3-9-28-27(23)8-4-12-31-28/h2-9,12-15,22,25-26H,10-11,16-19H2,1H3/t25-,26-/m0/s1
• InChIKey: HFPCDPUYXGMZIV-UIOOFZCWSA-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 [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 124961994) is [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

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

The canonical SMILES for [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1nccn1Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4ncccc24)C3)c1.

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

The InChIKey is HFPCDPUYXGMZIV-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H30N4O/c1-20-30-13-14-32(20)19-21-5-2-7-24(15-21)29(34)33-25-10-11-26(33)18-22(17-25)16-23-6-3-9-28-27(23)8-4-12-31-28/h2-9,12-15,22,25-26H,10-11,16-19H2,1H3/t25-,26-/m0/s1.

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

[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]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 [3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 124961994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).