(1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

C21H24N2O4 — CID 158540879

IUPAC(1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)CC#N)c2c(C#CC(C)(C)O)cn(C)c(=O)c2C1
InChIInChI=1S/C21H24N2O4/c1-13-11-15-17(16(13)19(25)27-21(4,5)9-10-22)14(7-8-20(2,3)26)12-23(6)18(15)24/h12,26H,9,11H2,1-6H3
InChIKeyHOMSOJCCGBHVCV-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.07
Rot. Bonds3

About (1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

(1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 158540879) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

Compound Name(1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
PubChem CID158540879
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)CC#N)c2c(C#CC(C)(C)O)cn(C)c(=O)c2C1
InChIInChI=1S/C21H24N2O4/c1-13-11-15-17(16(13)19(25)27-21(4,5)9-10-22)14(7-8-20(2,3)26)12-23(6)18(15)24/h12,26H,9,11H2,1-6H3
InChIKeyHOMSOJCCGBHVCV-UHFFFAOYSA-N
XLogP2.07
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The IUPAC name of (1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (CID 158540879) is (1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.
What is the SMILES notation for (1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The canonical SMILES for (1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is CC1=C(C(=O)OC(C)(C)CC#N)c2c(C#CC(C)(C)O)cn(C)c(=O)c2C1.
What is the InChIKey of (1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The InChIKey is HOMSOJCCGBHVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-11-15-17(16(13)19(25)27-21(4,5)9-10-22)14(7-8-20(2,3)26)12-23(6)18(15)24/h12,26H,9,11H2,1-6H3.
What are the key properties of (1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
(1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 158540879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).