methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate

C50H57N5O5 — CID 176610537

IUPACmethyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(C(=O)N(C)CCCN(C)CCCNC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2C(C)C)n1
InChIInChI=1S/C50H57N5O5/c1-36(2)41-34-37(28-29-43(41)55-44(35-42(52-55)49(57)60-7)47-45(58-5)26-17-27-46(47)59-6)48(56)54(4)33-19-32-53(3)31-18-30-51-50(38-20-11-8-12-21-38,39-22-13-9-14-23-39)40-24-15-10-16-25-40/h8-17,20-29,34-36,51H,18-19,30-33H2,1-7H3
InChIKeyKPQAZTQMPCNHPE-UHFFFAOYSA-N
MW808.04 g/mol
LogP8.83
Rot. Bonds19

About methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate

methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate (PubChem CID 176610537) has the molecular formula C50H57N5O5 and a molecular weight of 808.04 g/mol. Its IUPAC name is methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate
PubChem CID176610537
Molecular FormulaC50H57N5O5
Molecular Weight808.04 g/mol
Exact Mass807.44
IUPAC Namemethyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(C(=O)N(C)CCCN(C)CCCNC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2C(C)C)n1
InChIInChI=1S/C50H57N5O5/c1-36(2)41-34-37(28-29-43(41)55-44(35-42(52-55)49(57)60-7)47-45(58-5)26-17-27-46(47)59-6)48(56)54(4)33-19-32-53(3)31-18-30-51-50(38-20-11-8-12-21-38,39-22-13-9-14-23-39)40-24-15-10-16-25-40/h8-17,20-29,34-36,51H,18-19,30-33H2,1-7H3
InChIKeyKPQAZTQMPCNHPE-UHFFFAOYSA-N
XLogP8.83
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.04
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate (CID 176610537) is methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate is COC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccc(C(=O)N(C)CCCN(C)CCCNC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2C(C)C)n1.
What is the InChIKey of methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate?
The InChIKey is KPQAZTQMPCNHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57N5O5/c1-36(2)41-34-37(28-29-43(41)55-44(35-42(52-55)49(57)60-7)47-45(58-5)26-17-27-46(47)59-6)48(56)54(4)33-19-32-53(3)31-18-30-51-50(38-20-11-8-12-21-38,39-22-13-9-14-23-39)40-24-15-10-16-25-40/h8-17,20-29,34-36,51H,18-19,30-33H2,1-7H3.
What are the key properties of methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate?
methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate has a molecular weight of 808.04 g/mol, XLogP of 8.83, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(tritylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 176610537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).