methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate

C24H37BrN4O4 — CID 152874708

About methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate

methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate (PubChem CID 152874708) has the molecular formula C24H37BrN4O4 and a molecular weight of 525.49 g/mol. Its IUPAC name is methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate
• PubChem CID: 152874708
• Molecular Formula: C24H37BrN4O4
• Molecular Weight: 525.49 g/mol
• Exact Mass: 524.20
• IUPAC Name: methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate
• SMILES: CCC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C24H37BrN4O4/c1-6-7-18-16-28(20-9-8-19(22(30)32-5)26-21(20)25)14-15-29(18)17-10-12-27(13-11-17)23(31)33-24(2,3)4/h8-9,17-18H,6-7,10-16H2,1-5H3/t18-/m0/s1
• InChIKey: UACGRKUIRDOCFT-SFHVURJKSA-N
• XLogP: 4.32
• TPSA: 75.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate (CID 152874708) is methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate is CCC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate?

The InChIKey is UACGRKUIRDOCFT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H37BrN4O4/c1-6-7-18-16-28(20-9-8-19(22(30)32-5)26-21(20)25)14-15-29(18)17-10-12-27(13-11-17)23(31)33-24(2,3)4/h8-9,17-18H,6-7,10-16H2,1-5H3/t18-/m0/s1.

What are the key properties of methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate?

methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 525.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-bromo-5-[(3S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propylpiperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 152874708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).