tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate

C40H49Cl2N7O6 — CID 25025374

IUPACtert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate
SMILESC[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(C(=O)NCCCN(C)C(=O)OC(C)(C)C)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C40H49Cl2N7O6/c1-26-25-54-21-20-47(26)17-7-18-49-34-14-19-48(38(52)36(43)50)24-31(34)35(45-49)29-11-13-32(41)28(23-29)10-8-27-9-12-33(42)30(22-27)37(51)44-15-6-16-46(5)39(53)55-40(2,3)4/h9,11-13,22-23,26H,6-7,14-21,24-25H2,1-5H3,(H2,43,50)(H,44,51)/t26-/m0/s1
InChIKeyFEFRGLBZZCVFIM-SANMLTNESA-N
MW794.78 g/mol
LogP4.72
Rot. Bonds10

About tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate

tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate (PubChem CID 25025374) has the molecular formula C40H49Cl2N7O6 and a molecular weight of 794.78 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate
PubChem CID25025374
Molecular FormulaC40H49Cl2N7O6
Molecular Weight794.78 g/mol
Exact Mass793.31
IUPAC Nametert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate
SMILESC[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(C(=O)NCCCN(C)C(=O)OC(C)(C)C)c3)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C40H49Cl2N7O6/c1-26-25-54-21-20-47(26)17-7-18-49-34-14-19-48(38(52)36(43)50)24-31(34)35(45-49)29-11-13-32(41)28(23-29)10-8-27-9-12-33(42)30(22-27)37(51)44-15-6-16-46(5)39(53)55-40(2,3)4/h9,11-13,22-23,26H,6-7,14-21,24-25H2,1-5H3,(H2,43,50)(H,44,51)/t26-/m0/s1
InChIKeyFEFRGLBZZCVFIM-SANMLTNESA-N
XLogP4.72
TPSA152.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.78
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate (CID 25025374) is tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate is C[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(Cl)c(C(=O)NCCCN(C)C(=O)OC(C)(C)C)c3)c2)c2c1CCN(C(=O)C(N)=O)C2.
What is the InChIKey of tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate?
The InChIKey is FEFRGLBZZCVFIM-SANMLTNESA-N. The full InChI is InChI=1S/C40H49Cl2N7O6/c1-26-25-54-21-20-47(26)17-7-18-49-34-14-19-48(38(52)36(43)50)24-31(34)35(45-49)29-11-13-32(41)28(23-29)10-8-27-9-12-33(42)30(22-27)37(51)44-15-6-16-46(5)39(53)55-40(2,3)4/h9,11-13,22-23,26H,6-7,14-21,24-25H2,1-5H3,(H2,43,50)(H,44,51)/t26-/m0/s1.
What are the key properties of tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate has a molecular weight of 794.78 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-chloro-5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-oxamoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]benzoyl]amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 25025374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).