3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one

C31H35N5O2 — CID 155405895

About 3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one

3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one (PubChem CID 155405895) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one.

Molecular Properties

• Compound Name: 3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one
• PubChem CID: 155405895
• Molecular Formula: C31H35N5O2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.28
• IUPAC Name: 3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one
• SMILES: Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4COC4)c4ccccc4c3=O)C2)cn1
• InChI: InChI=1S/C31H35N5O2/c1-22-9-10-26(15-33-22)34-13-5-6-27(19-34)35(16-24-11-12-32-23(2)14-24)17-25-18-36(28-20-38-21-28)30-8-4-3-7-29(30)31(25)37/h3-4,7-12,14-15,18,27-28H,5-6,13,16-17,19-21H2,1-2H3/t27-/m0/s1
• InChIKey: BETDJZUEURLMKP-MHZLTWQESA-N
• XLogP: 4.65
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one?

The IUPAC name of 3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one (CID 155405895) is 3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one.

What is the SMILES notation for 3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one?

The canonical SMILES for 3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one is Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4COC4)c4ccccc4c3=O)C2)cn1.

What is the InChIKey of 3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one?

The InChIKey is BETDJZUEURLMKP-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35N5O2/c1-22-9-10-26(15-33-22)34-13-5-6-27(19-34)35(16-24-11-12-32-23(2)14-24)17-25-18-36(28-20-38-21-28)30-8-4-3-7-29(30)31(25)37/h3-4,7-12,14-15,18,27-28H,5-6,13,16-17,19-21H2,1-2H3/t27-/m0/s1.

What are the key properties of 3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one?

3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one has a molecular weight of 509.65 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-(oxetan-3-yl)quinolin-4-one is sourced from PubChem (CID 155405895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).