2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C38H40IN8O4- — CID 163443625

About 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 163443625) has the molecular formula C38H40IN8O4- and a molecular weight of 799.69 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 163443625
• Molecular Formula: C38H40IN8O4-
• Molecular Weight: 799.69 g/mol
• Exact Mass: 799.22
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@]([I-]n6nccn6)(c6cccc7ccccc67)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C38H40IN8O4/c1-3-28(2)46-37(48)45(27-42-46)32-13-11-30(12-14-32)43-21-23-44(24-22-43)31-15-17-33(18-16-31)49-25-34-26-50-38(51-34,39-47-40-19-20-41-47)36-10-6-8-29-7-4-5-9-35(29)36/h4-20,27-28,34H,3,21-26H2,1-2H3/q-1/t28?,34-,38+/m1/s1
• InChIKey: JUSSNXGXGYAESW-WTPLYAHSSA-N
• XLogP: 2.23
• TPSA: 104.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.69
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 163443625) is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@]([I-]n6nccn6)(c6cccc7ccccc67)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is JUSSNXGXGYAESW-WTPLYAHSSA-N. The full InChI is InChI=1S/C38H40IN8O4/c1-3-28(2)46-37(48)45(27-42-46)32-13-11-30(12-14-32)43-21-23-44(24-22-43)31-15-17-33(18-16-31)49-25-34-26-50-38(51-34,39-47-40-19-20-41-47)36-10-6-8-29-7-4-5-9-35(29)36/h4-20,27-28,34H,3,21-26H2,1-2H3/q-1/t28?,34-,38+/m1/s1.

What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 799.69 g/mol, XLogP of 2.23, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-naphthalen-1-yl-2-(triazol-2-yliodanuidyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 163443625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).