MJBNEVILJLHWLL-JGCGQSQUSA-N

C₄₃H₄₁N₇O₂ — CID 67517916

About MJBNEVILJLHWLL-JGCGQSQUSA-N

MJBNEVILJLHWLL-JGCGQSQUSA-N (PubChem CID 67517916) has the molecular formula C₄₃H₄₁N₇O₂ and a molecular weight of 687.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: MJBNEVILJLHWLL-JGCGQSQUSA-N
• PubChem CID: 67517916
• Molecular Formula: C₄₃H₄₁N₇O₂
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.33
• IUPAC Name: tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](c2cn(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)nn2)C1
• InChI: InChI=1S/C43H41N7O2/c1-42(2,3)52-41(51)48-27-13-14-32(29-48)38-30-49(47-45-38)36-21-22-39-37(28-36)40(31-23-25-44-26-24-31)46-50(39)43(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-12,15-26,28,30,32H,13-14,27,29H2,1-3H3/t32-/m1/s1
• InChIKey: MJBNEVILJLHWLL-JGCGQSQUSA-N
• XLogP: 8.63
• TPSA: 90.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of MJBNEVILJLHWLL-JGCGQSQUSA-N?

The IUPAC name of MJBNEVILJLHWLL-JGCGQSQUSA-N (CID 67517916) is tert-butyl (3R)-3-[1-(3-pyridin-4-yl-1-tritylindazol-5-yl)triazol-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for MJBNEVILJLHWLL-JGCGQSQUSA-N?

The canonical SMILES for MJBNEVILJLHWLL-JGCGQSQUSA-N is CC(C)(C)OC(=O)N1CCC[C@@H](c2cn(-c3ccc4c(c3)c(-c3ccncc3)nn4C(c3ccccc3)(c3ccccc3)c3ccccc3)nn2)C1.

What is the InChIKey of MJBNEVILJLHWLL-JGCGQSQUSA-N?

The InChIKey is MJBNEVILJLHWLL-JGCGQSQUSA-N. The full InChI is InChI=1S/C43H41N7O2/c1-42(2,3)52-41(51)48-27-13-14-32(29-48)38-30-49(47-45-38)36-21-22-39-37(28-36)40(31-23-25-44-26-24-31)46-50(39)43(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-12,15-26,28,30,32H,13-14,27,29H2,1-3H3/t32-/m1/s1.

What are the key properties of MJBNEVILJLHWLL-JGCGQSQUSA-N?

MJBNEVILJLHWLL-JGCGQSQUSA-N has a molecular weight of 687.85 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for MJBNEVILJLHWLL-JGCGQSQUSA-N is sourced from PubChem (CID 67517916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67517916 — identifiers, structure, computed properties (public domain)

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