3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide

C48H42N6O2 — CID 20789014

IUPAC3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1)c1ccccc1
InChIInChI=1S/C48H42N6O2/c1-34(35-17-6-2-7-18-35)50-47(55)38-20-16-19-36(31-38)45-42-32-37(28-29-43(42)54(51-45)44-27-14-15-30-56-44)46-49-33-53(52-46)48(39-21-8-3-9-22-39,40-23-10-4-11-24-40)41-25-12-5-13-26-41/h2-13,16-26,28-29,31-34,44H,14-15,27,30H2,1H3,(H,50,55)/t34-,44?/m0/s1
InChIKeyARZNGJDUKLULGW-JFBFOQHQSA-N
MW734.90 g/mol
LogP9.99
Rot. Bonds10

About 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide

3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 20789014) has the molecular formula C48H42N6O2 and a molecular weight of 734.90 g/mol. Its IUPAC name is 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID20789014
Molecular FormulaC48H42N6O2
Molecular Weight734.90 g/mol
Exact Mass734.34
IUPAC Name3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1)c1ccccc1
InChIInChI=1S/C48H42N6O2/c1-34(35-17-6-2-7-18-35)50-47(55)38-20-16-19-36(31-38)45-42-32-37(28-29-43(42)54(51-45)44-27-14-15-30-56-44)46-49-33-53(52-46)48(39-21-8-3-9-22-39,40-23-10-4-11-24-40)41-25-12-5-13-26-41/h2-13,16-26,28-29,31-34,44H,14-15,27,30H2,1H3,(H,50,55)/t34-,44?/m0/s1
InChIKeyARZNGJDUKLULGW-JFBFOQHQSA-N
XLogP9.99
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide (CID 20789014) is 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1)c1ccccc1.
What is the InChIKey of 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is ARZNGJDUKLULGW-JFBFOQHQSA-N. The full InChI is InChI=1S/C48H42N6O2/c1-34(35-17-6-2-7-18-35)50-47(55)38-20-16-19-36(31-38)45-42-32-37(28-29-43(42)54(51-45)44-27-14-15-30-56-44)46-49-33-53(52-46)48(39-21-8-3-9-22-39,40-23-10-4-11-24-40)41-25-12-5-13-26-41/h2-13,16-26,28-29,31-34,44H,14-15,27,30H2,1H3,(H,50,55)/t34-,44?/m0/s1.
What are the key properties of 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide?
3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 734.90 g/mol, XLogP of 9.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 20789014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).