methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate

C26H38BrN4O3+ — CID 170360517

About methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate

methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate (PubChem CID 170360517) has the molecular formula C26H38BrN4O3+ and a molecular weight of 534.52 g/mol. Its IUPAC name is methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate
• PubChem CID: 170360517
• Molecular Formula: C26H38BrN4O3+
• Molecular Weight: 534.52 g/mol
• Exact Mass: 533.21
• IUPAC Name: methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate
• SMILES: CCC[n+]1c(C2CCC(N3C[C@H](C(=O)OC)OC[C@@H]3Cc3ccc(Br)cc3)CC2)nn(C)c1C
• InChI: InChI=1S/C26H38BrN4O3/c1-5-14-30-18(2)29(3)28-25(30)20-8-12-22(13-9-20)31-16-24(26(32)33-4)34-17-23(31)15-19-6-10-21(27)11-7-19/h6-7,10-11,20,22-24H,5,8-9,12-17H2,1-4H3/q+1/t20?,22?,23-,24+/m0/s1
• InChIKey: GXZWRLATWXKBIR-LGOQJGIVSA-N
• XLogP: 3.70
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate?

The IUPAC name of methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate (CID 170360517) is methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate.

What is the SMILES notation for methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate?

The canonical SMILES for methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate is CCC[n+]1c(C2CCC(N3C[C@H](C(=O)OC)OC[C@@H]3Cc3ccc(Br)cc3)CC2)nn(C)c1C.

What is the InChIKey of methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate?

The InChIKey is GXZWRLATWXKBIR-LGOQJGIVSA-N. The full InChI is InChI=1S/C26H38BrN4O3/c1-5-14-30-18(2)29(3)28-25(30)20-8-12-22(13-9-20)31-16-24(26(32)33-4)34-17-23(31)15-19-6-10-21(27)11-7-19/h6-7,10-11,20,22-24H,5,8-9,12-17H2,1-4H3/q+1/t20?,22?,23-,24+/m0/s1.

What are the key properties of methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate?

methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate has a molecular weight of 534.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate is sourced from PubChem (CID 170360517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).