methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate

C52H49ClN4O4 — CID 67227111

About methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate

methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate (PubChem CID 67227111) has the molecular formula C52H49ClN4O4 and a molecular weight of 829.44 g/mol. Its IUPAC name is methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate
• PubChem CID: 67227111
• Molecular Formula: C52H49ClN4O4
• Molecular Weight: 829.44 g/mol
• Exact Mass: 828.34
• IUPAC Name: methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)OC3)CC2)cc1Oc1cccc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C52H49ClN4O4/c1-51(2)33-45(37-22-24-42(53)25-23-37)38(36-60-51)35-55-28-30-56(31-29-55)43-26-27-44(50(58)59-3)49(32-43)61-48-21-13-20-47-46(48)34-54-57(47)52(39-14-7-4-8-15-39,40-16-9-5-10-17-40)41-18-11-6-12-19-41/h4-27,32,34H,28-31,33,35-36H2,1-3H3
• InChIKey: NFAYWQLMHGDYRO-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 69.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.44
LogP ≤ 5	10.88
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 methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate?

The IUPAC name of methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate (CID 67227111) is methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate.

What is the SMILES notation for methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate?

The canonical SMILES for methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)OC3)CC2)cc1Oc1cccc2c1cnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate?

The InChIKey is NFAYWQLMHGDYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49ClN4O4/c1-51(2)33-45(37-22-24-42(53)25-23-37)38(36-60-51)35-55-28-30-56(31-29-55)43-26-27-44(50(58)59-3)49(32-43)61-48-21-13-20-47-46(48)34-54-57(47)52(39-14-7-4-8-15-39,40-16-9-5-10-17-40)41-18-11-6-12-19-41/h4-27,32,34H,28-31,33,35-36H2,1-3H3.

What are the key properties of methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate?

methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate has a molecular weight of 829.44 g/mol, XLogP of 10.88, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate is sourced from PubChem (CID 67227111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).