5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

C27H32N4O6 — CID 123181822

IUPAC5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H32N4O6/c1-6-36-23(32)22-20-17-30(25(34)37-26(2,3)4)14-11-21(20)31(28-22)19-9-7-8-18(16-19)10-12-27(35)13-15-29(5)24(27)33/h7-9,16,35H,6,11,13-15,17H2,1-5H3
InChIKeyCAVPBQSBWFBGBO-UHFFFAOYSA-N
MW508.58 g/mol
LogP2.29
Rot. Bonds3

About 5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 123181822) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID123181822
Molecular FormulaC27H32N4O6
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Name5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H32N4O6/c1-6-36-23(32)22-20-17-30(25(34)37-26(2,3)4)14-11-21(20)31(28-22)19-9-7-8-18(16-19)10-12-27(35)13-15-29(5)24(27)33/h7-9,16,35H,6,11,13-15,17H2,1-5H3
InChIKeyCAVPBQSBWFBGBO-UHFFFAOYSA-N
XLogP2.29
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 123181822) is 5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is CAVPBQSBWFBGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-6-36-23(32)22-20-17-30(25(34)37-26(2,3)4)14-11-21(20)31(28-22)19-9-7-8-18(16-19)10-12-27(35)13-15-29(5)24(27)33/h7-9,16,35H,6,11,13-15,17H2,1-5H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 508.58 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 123181822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).