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

C29H32BrN5O — CID 155737973

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

2-bromo-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one (PubChem CID 155737973) has the molecular formula C29H32BrN5O and a molecular weight of 546.51 g/mol. Its IUPAC name is 2-bromo-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one.

Molecular Properties

• Compound Name: 2-bromo-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one
• PubChem CID: 155737973
• Molecular Formula: C29H32BrN5O
• Molecular Weight: 546.51 g/mol
• Exact Mass: 545.18
• IUPAC Name: 2-bromo-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one
• SMILES: Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3c(Br)n(C)c4ccccc4c3=O)C2)cn1
• InChI: InChI=1S/C29H32BrN5O/c1-20-10-11-23(16-32-20)34-14-6-7-24(18-34)35(17-22-12-13-31-21(2)15-22)19-26-28(36)25-8-4-5-9-27(25)33(3)29(26)30/h4-5,8-13,15-16,24H,6-7,14,17-19H2,1-3H3/t24-/m0/s1
• InChIKey: XNGCLNUHLNMCRD-DEOSSOPVSA-N
• XLogP: 5.38
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-bromo-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one (CID 155737973) is 2-bromo-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one.

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

The canonical SMILES for 2-bromo-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one is Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3c(Br)n(C)c4ccccc4c3=O)C2)cn1.

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

The InChIKey is XNGCLNUHLNMCRD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32BrN5O/c1-20-10-11-23(16-32-20)34-14-6-7-24(18-34)35(17-22-12-13-31-21(2)15-22)19-26-28(36)25-8-4-5-9-27(25)33(3)29(26)30/h4-5,8-13,15-16,24H,6-7,14,17-19H2,1-3H3/t24-/m0/s1.

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

2-bromo-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one has a molecular weight of 546.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one is sourced from PubChem (CID 155737973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).