tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C27H35N7O6S — CID 146011972

IUPACtert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOCCNS(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C27H35N7O6S/c1-26(2,3)40-25(36)33-16-11-27(10-13-28,12-17-33)34-21-9-14-29-24(35)22(21)23(32-34)31-19-5-7-20(8-6-19)41(37,38)30-15-18-39-4/h5-9,14,22,30H,10-12,15-18H2,1-4H3,(H,31,32)
InChIKeyXANYGUVLOJUBCX-UHFFFAOYSA-N
MW585.69 g/mol
LogP2.26
Rot. Bonds8

About tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011972) has the molecular formula C27H35N7O6S and a molecular weight of 585.69 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011972
Molecular FormulaC27H35N7O6S
Molecular Weight585.69 g/mol
Exact Mass585.24
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOCCNS(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C27H35N7O6S/c1-26(2,3)40-25(36)33-16-11-27(10-13-28,12-17-33)34-21-9-14-29-24(35)22(21)23(32-34)31-19-5-7-20(8-6-19)41(37,38)30-15-18-39-4/h5-9,14,22,30H,10-12,15-18H2,1-4H3,(H,31,32)
InChIKeyXANYGUVLOJUBCX-UHFFFAOYSA-N
XLogP2.26
TPSA165.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.69
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011972) is tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is COCCNS(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)C3=CC=NC(=O)C32)cc1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is XANYGUVLOJUBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O6S/c1-26(2,3)40-25(36)33-16-11-27(10-13-28,12-17-33)34-21-9-14-29-24(35)22(21)23(32-34)31-19-5-7-20(8-6-19)41(37,38)30-15-18-39-4/h5-9,14,22,30H,10-12,15-18H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 585.69 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[3-[4-(2-methoxyethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).