tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate

C23H21N5O4 — CID 162529314

IUPACtert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
SMILESC=C(C#N)CN1Cc2c(cccc2-c2ccc3nn(C(=O)OC(C)(C)C)c(=O)n3c2)C1=O
InChIInChI=1S/C23H21N5O4/c1-14(10-24)11-26-13-18-16(6-5-7-17(18)20(26)29)15-8-9-19-25-28(21(30)27(19)12-15)22(31)32-23(2,3)4/h5-9,12H,1,11,13H2,2-4H3
InChIKeyNYNHFYKNBSBOBB-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate

tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate (PubChem CID 162529314) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
PubChem CID162529314
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Nametert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
SMILESC=C(C#N)CN1Cc2c(cccc2-c2ccc3nn(C(=O)OC(C)(C)C)c(=O)n3c2)C1=O
InChIInChI=1S/C23H21N5O4/c1-14(10-24)11-26-13-18-16(6-5-7-17(18)20(26)29)15-8-9-19-25-28(21(30)27(19)12-15)22(31)32-23(2,3)4/h5-9,12H,1,11,13H2,2-4H3
InChIKeyNYNHFYKNBSBOBB-UHFFFAOYSA-N
XLogP2.98
TPSA109.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate with MolForge

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Related Compounds

2-[[7-[4-(ethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162529212
N-[3-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]-1-methylpyrazole-4-carboxamide
CID 162529344
2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162529125
tert-butyl 5-[2-[2-[(2,4-dimethoxyphenyl)methylcarbamoyl]prop-2-enyl]-1-oxo-3H-isoindol-4-yl]-3-phenylindazole-1-carboxylate
CID 162529390
2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 167359929
2-[[7-[4-methanimidoyl-3-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528390
2-[[7-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528484
2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528681
2-[[7-(1-methylpyrazolo[4,3-c]pyridin-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528921
2-[[7-(1-amino-3-methylpyrazolo[3,4-c]pyridin-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 166913688
tert-butyl 3-methyl-5-[6-(methylamino)-2-(2-methylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]indazole-1-carboxylate;formamide
CID 162529414
tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate
CID 166914164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate (CID 162529314) is tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate is C=C(C#N)CN1Cc2c(cccc2-c2ccc3nn(C(=O)OC(C)(C)C)c(=O)n3c2)C1=O.
What is the InChIKey of tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate?
The InChIKey is NYNHFYKNBSBOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-14(10-24)11-26-13-18-16(6-5-7-17(18)20(26)29)15-8-9-19-25-28(21(30)27(19)12-15)22(31)32-23(2,3)4/h5-9,12H,1,11,13H2,2-4H3.
What are the key properties of tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate?
tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate is sourced from PubChem (CID 162529314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).