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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Related Compounds

methyl 5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl(phenylmethoxycarbonyl)amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carboxylate
CID 70244915
(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]acetic acid
CID 75204425
(E)-but-2-enedioic acid;2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
CID 70244564
ethyl 1-(4-carbonochloridoyl-2-propan-2-ylphenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate
CID 54074888
2-[4,7-bis(carboxymethyl)-10-[2-[3-[4-[[4-[5-(2-ethoxy-6-methoxyphenyl)-3-formylpyrazol-1-yl]-3-propan-2-ylbenzoyl]-methylamino]butyl-methylamino]propyl-methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146479742
2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]ethylamino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
CID 123362042
tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate
CID 90202852
methyl 1-[4-[1-(diethylamino)propan-2-ylcarbamoyl]-2-methoxyphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate
CID 139796076
2-[[1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]tricyclo[3.3.1.03,7]nonane-2-carboxylic acid
CID 170119725
2-[[5-(2,6-dimethoxyphenyl)-1-[4-[[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
CID 123488482
2-[[1-[4-[3-[[2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
CID 162097045
2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid
CID 155196273

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).