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

C34H36N4O3 — CID 58941600

IUPACtert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate
SMILESCc1c2cc(-c3cc(OC[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)ccc2nn1C
InChIInChI=1S/C34H36N4O3/c1-23-29-19-26(16-17-31(29)37-38(23)5)30-20-28(21-35-32(30)25-14-10-7-11-15-25)40-22-27(18-24-12-8-6-9-13-24)36-33(39)41-34(2,3)4/h6-17,19-21,27H,18,22H2,1-5H3,(H,36,39)/t27-/m0/s1
InChIKeyCOVJPDXFDRDKIQ-MHZLTWQESA-N
MW548.69 g/mol
LogP7.13
Rot. Bonds8

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

tert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate (PubChem CID 58941600) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate
PubChem CID58941600
Molecular FormulaC34H36N4O3
Molecular Weight548.69 g/mol
Exact Mass548.28
IUPAC Nametert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate
SMILESCc1c2cc(-c3cc(OC[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)ccc2nn1C
InChIInChI=1S/C34H36N4O3/c1-23-29-19-26(16-17-31(29)37-38(23)5)30-20-28(21-35-32(30)25-14-10-7-11-15-25)40-22-27(18-24-12-8-6-9-13-24)36-33(39)41-34(2,3)4/h6-17,19-21,27H,18,22H2,1-5H3,(H,36,39)/t27-/m0/s1
InChIKeyCOVJPDXFDRDKIQ-MHZLTWQESA-N
XLogP7.13
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate (CID 58941600) is tert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate is Cc1c2cc(-c3cc(OC[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)ccc2nn1C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
The InChIKey is COVJPDXFDRDKIQ-MHZLTWQESA-N. The full InChI is InChI=1S/C34H36N4O3/c1-23-29-19-26(16-17-31(29)37-38(23)5)30-20-28(21-35-32(30)25-14-10-7-11-15-25)40-22-27(18-24-12-8-6-9-13-24)36-33(39)41-34(2,3)4/h6-17,19-21,27H,18,22H2,1-5H3,(H,36,39)/t27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate has a molecular weight of 548.69 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[5-(2,3-dimethylindazol-5-yl)-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 58941600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).