[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C29H31N5O — CID 125009571

About [4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 125009571) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is [4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: [4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 125009571
• Molecular Formula: C29H31N5O
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.25
• IUPAC Name: [4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2nccn4cccc24)C3)cc1NCc1ccncc1
• InChI: InChI=1S/C29H31N5O/c1-20-4-5-23(18-26(20)32-19-21-8-10-30-11-9-21)29(35)34-24-6-7-25(34)16-22(15-24)17-27-28-3-2-13-33(28)14-12-31-27/h2-5,8-14,18,22,24-25,32H,6-7,15-17,19H2,1H3/t24-,25-/m0/s1
• InChIKey: VDCHXLWYQTUXMK-DQEYMECFSA-N
• XLogP: 5.28
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of [4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 125009571) is [4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for [4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for [4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2nccn4cccc24)C3)cc1NCc1ccncc1.

What is the InChIKey of [4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is VDCHXLWYQTUXMK-DQEYMECFSA-N. The full InChI is InChI=1S/C29H31N5O/c1-20-4-5-23(18-26(20)32-19-21-8-10-30-11-9-21)29(35)34-24-6-7-25(34)16-22(15-24)17-27-28-3-2-13-33(28)14-12-31-27/h2-5,8-14,18,22,24-25,32H,6-7,15-17,19H2,1H3/t24-,25-/m0/s1.

What are the key properties of [4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 465.60 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 125009571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).