[4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone

C28H31N5O — CID 125021724

About [4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone

[4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone (PubChem CID 125021724) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is [4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

• Compound Name: [4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
• PubChem CID: 125021724
• Molecular Formula: C28H31N5O
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.25
• IUPAC Name: [4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone
• SMILES: Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccn4nccc34)CC2)cc1NCc1cccnc1
• InChI: InChI=1S/C28H31N5O/c1-21-8-9-25(18-26(21)30-20-23-5-2-12-29-19-23)28(34)32-14-3-6-22(11-16-32)17-24-7-4-15-33-27(24)10-13-31-33/h2,4-5,7-10,12-13,15,18-19,22,30H,3,6,11,14,16-17,20H2,1H3/t22-/m1/s1
• InChIKey: YLXOQYRSZHXXHB-JOCHJYFZSA-N
• XLogP: 5.13
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone?

The IUPAC name of [4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone (CID 125021724) is [4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone.

What is the SMILES notation for [4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone?

The canonical SMILES for [4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccn4nccc34)CC2)cc1NCc1cccnc1.

What is the InChIKey of [4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone?

The InChIKey is YLXOQYRSZHXXHB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31N5O/c1-21-8-9-25(18-26(21)30-20-23-5-2-12-29-19-23)28(34)32-14-3-6-22(11-16-32)17-24-7-4-15-33-27(24)10-13-31-33/h2,4-5,7-10,12-13,15,18-19,22,30H,3,6,11,14,16-17,20H2,1H3/t22-/m1/s1.

What are the key properties of [4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone?

[4-methyl-3-(pyridin-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone has a molecular weight of 453.59 g/mol, XLogP of 5.13, 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-3-ylmethylamino)phenyl]-[(4S)-4-(pyrazolo[1,5-a]pyridin-4-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 125021724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).