tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate

C33H38N8O5 — CID 140872366

IUPACtert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OC[C@H](O)CNC(=O)OC(C)(C)C)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C33H38N8O5/c1-33(2,3)46-32(43)37-15-26(42)20-45-27-10-28(31-23(11-34)14-38-41(31)19-27)22-6-7-29(35-13-22)39-17-24-9-25(18-39)40(24)16-21-5-8-30(44-4)36-12-21/h5-8,10,12-14,19,24-26,42H,9,15-18,20H2,1-4H3,(H,37,43)/t24?,25?,26-/m1/s1
InChIKeyJSBCAGLCWFEEKS-NRUKRLKBSA-N
MW626.72 g/mol
LogP3.40
Rot. Bonds10

About tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate

tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate (PubChem CID 140872366) has the molecular formula C33H38N8O5 and a molecular weight of 626.72 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate
PubChem CID140872366
Molecular FormulaC33H38N8O5
Molecular Weight626.72 g/mol
Exact Mass626.30
IUPAC Nametert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OC[C@H](O)CNC(=O)OC(C)(C)C)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C33H38N8O5/c1-33(2,3)46-32(43)37-15-26(42)20-45-27-10-28(31-23(11-34)14-38-41(31)19-27)22-6-7-29(35-13-22)39-17-24-9-25(18-39)40(24)16-21-5-8-30(44-4)36-12-21/h5-8,10,12-14,19,24-26,42H,9,15-18,20H2,1-4H3,(H,37,43)/t24?,25?,26-/m1/s1
InChIKeyJSBCAGLCWFEEKS-NRUKRLKBSA-N
XLogP3.40
TPSA150.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate (CID 140872366) is tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OC[C@H](O)CNC(=O)OC(C)(C)C)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate?
The InChIKey is JSBCAGLCWFEEKS-NRUKRLKBSA-N. The full InChI is InChI=1S/C33H38N8O5/c1-33(2,3)46-32(43)37-15-26(42)20-45-27-10-28(31-23(11-34)14-38-41(31)19-27)22-6-7-29(35-13-22)39-17-24-9-25(18-39)40(24)16-21-5-8-30(44-4)36-12-21/h5-8,10,12-14,19,24-26,42H,9,15-18,20H2,1-4H3,(H,37,43)/t24?,25?,26-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate?
tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate has a molecular weight of 626.72 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-[3-cyano-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxy-2-hydroxypropyl]carbamate is sourced from PubChem (CID 140872366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).