(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine

C58H53N7O2 — CID 69458021

IUPAC(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine
SMILESCc1c2cc(-c3cc(OC[C@H](Cc4ccccc4)N[C@H](COc4cnc(-c5ccccc5)c(-c5ccc6nn(C)c(C)c6c5)c4)Cc4ccccc4)cnc3-c3ccccc3)ccc2nn1C
InChIInChI=1S/C58H53N7O2/c1-39-51-31-45(25-27-55(51)62-64(39)3)53-33-49(35-59-57(53)43-21-13-7-14-22-43)66-37-47(29-41-17-9-5-10-18-41)61-48(30-42-19-11-6-12-20-42)38-67-50-34-54(58(60-36-50)44-23-15-8-16-24-44)46-26-28-56-52(32-46)40(2)65(4)63-56/h5-28,31-36,47-48,61H,29-30,37-38H2,1-4H3/t47-,48-/m0/s1
InChIKeyRWHHGKPYYVCOEI-CRKOEVGVSA-N
MW880.11 g/mol
LogP11.80
Rot. Bonds16

About (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine

(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine (PubChem CID 69458021) has the molecular formula C58H53N7O2 and a molecular weight of 880.11 g/mol. Its IUPAC name is (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine
PubChem CID69458021
Molecular FormulaC58H53N7O2
Molecular Weight880.11 g/mol
Exact Mass879.43
IUPAC Name(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine
SMILESCc1c2cc(-c3cc(OC[C@H](Cc4ccccc4)N[C@H](COc4cnc(-c5ccccc5)c(-c5ccc6nn(C)c(C)c6c5)c4)Cc4ccccc4)cnc3-c3ccccc3)ccc2nn1C
InChIInChI=1S/C58H53N7O2/c1-39-51-31-45(25-27-55(51)62-64(39)3)53-33-49(35-59-57(53)43-21-13-7-14-22-43)66-37-47(29-41-17-9-5-10-18-41)61-48(30-42-19-11-6-12-20-42)38-67-50-34-54(58(60-36-50)44-23-15-8-16-24-44)46-26-28-56-52(32-46)40(2)65(4)63-56/h5-28,31-36,47-48,61H,29-30,37-38H2,1-4H3/t47-,48-/m0/s1
InChIKeyRWHHGKPYYVCOEI-CRKOEVGVSA-N
XLogP11.80
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.11
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine (CID 69458021) is (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine is Cc1c2cc(-c3cc(OC[C@H](Cc4ccccc4)N[C@H](COc4cnc(-c5ccccc5)c(-c5ccc6nn(C)c(C)c6c5)c4)Cc4ccccc4)cnc3-c3ccccc3)ccc2nn1C.
What is the InChIKey of (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine?
The InChIKey is RWHHGKPYYVCOEI-CRKOEVGVSA-N. The full InChI is InChI=1S/C58H53N7O2/c1-39-51-31-45(25-27-55(51)62-64(39)3)53-33-49(35-59-57(53)43-21-13-7-14-22-43)66-37-47(29-41-17-9-5-10-18-41)61-48(30-42-19-11-6-12-20-42)38-67-50-34-54(58(60-36-50)44-23-15-8-16-24-44)46-26-28-56-52(32-46)40(2)65(4)63-56/h5-28,31-36,47-48,61H,29-30,37-38H2,1-4H3/t47-,48-/m0/s1.
What are the key properties of (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine?
(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine has a molecular weight of 880.11 g/mol, XLogP of 11.80, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]-3-phenylpropan-2-amine is sourced from PubChem (CID 69458021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).