benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate

C58H48N8O2 — CID 130431244

IUPACbenzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate
SMILESCn1cc(C(=CCNC(=O)OCc2ccccc2)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3c2nnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C58H48N8O2/c1-65-41-44(40-60-65)51(37-38-59-56(67)68-42-43-23-9-2-10-24-43)52-39-53(62-57(45-25-11-3-12-26-45,46-27-13-4-14-28-46)47-29-15-5-16-30-47)61-55-54(52)63-64-66(55)58(48-31-17-6-18-32-48,49-33-19-7-20-34-49)50-35-21-8-22-36-50/h2-37,39-41H,38,42H2,1H3,(H,59,67)(H,61,62)
InChIKeyCGMFTUUHEJFFBL-UHFFFAOYSA-N
MW889.08 g/mol
LogP11.16
Rot. Bonds15

About benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate

benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate (PubChem CID 130431244) has the molecular formula C58H48N8O2 and a molecular weight of 889.08 g/mol. Its IUPAC name is benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate
PubChem CID130431244
Molecular FormulaC58H48N8O2
Molecular Weight889.08 g/mol
Exact Mass888.39
IUPAC Namebenzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate
SMILESCn1cc(C(=CCNC(=O)OCc2ccccc2)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3c2nnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C58H48N8O2/c1-65-41-44(40-60-65)51(37-38-59-56(67)68-42-43-23-9-2-10-24-43)52-39-53(62-57(45-25-11-3-12-26-45,46-27-13-4-14-28-46)47-29-15-5-16-30-47)61-55-54(52)63-64-66(55)58(48-31-17-6-18-32-48,49-33-19-7-20-34-49)50-35-21-8-22-36-50/h2-37,39-41H,38,42H2,1H3,(H,59,67)(H,61,62)
InChIKeyCGMFTUUHEJFFBL-UHFFFAOYSA-N
XLogP11.16
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.08
LogP ≤ 511.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate (CID 130431244) is benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate is Cn1cc(C(=CCNC(=O)OCc2ccccc2)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3c2nnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate?
The InChIKey is CGMFTUUHEJFFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N8O2/c1-65-41-44(40-60-65)51(37-38-59-56(67)68-42-43-23-9-2-10-24-43)52-39-53(62-57(45-25-11-3-12-26-45,46-27-13-4-14-28-46)47-29-15-5-16-30-47)61-55-54(52)63-64-66(55)58(48-31-17-6-18-32-48,49-33-19-7-20-34-49)50-35-21-8-22-36-50/h2-37,39-41H,38,42H2,1H3,(H,59,67)(H,61,62).
What are the key properties of benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate?
benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate has a molecular weight of 889.08 g/mol, XLogP of 11.16, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1-methylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 130431244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).