2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

C23H29NO4 — CID 158504923

IUPAC2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCC(C)(C)OC(=O)C1=C(C)Cc2c1c(C#CC(C)(O)C1CC1)cn(C)c2=O
InChIInChI=1S/C23H29NO4/c1-7-22(3,4)28-21(26)18-14(2)12-17-19(18)15(13-24(6)20(17)25)10-11-23(5,27)16-8-9-16/h13,16,27H,7-9,12H2,1-6H3
InChIKeyCJDAAVGJFRKLCV-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.96
Rot. Bonds4

About 2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 158504923) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
PubChem CID158504923
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCC(C)(C)OC(=O)C1=C(C)Cc2c1c(C#CC(C)(O)C1CC1)cn(C)c2=O
InChIInChI=1S/C23H29NO4/c1-7-22(3,4)28-21(26)18-14(2)12-17-19(18)15(13-24(6)20(17)25)10-11-23(5,27)16-8-9-16/h13,16,27H,7-9,12H2,1-6H3
InChIKeyCJDAAVGJFRKLCV-UHFFFAOYSA-N
XLogP2.96
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (CID 158504923) is 2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is CCC(C)(C)OC(=O)C1=C(C)Cc2c1c(C#CC(C)(O)C1CC1)cn(C)c2=O.
What is the InChIKey of 2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The InChIKey is CJDAAVGJFRKLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-7-22(3,4)28-21(26)18-14(2)12-17-19(18)15(13-24(6)20(17)25)10-11-23(5,27)16-8-9-16/h13,16,27H,7-9,12H2,1-6H3.
What are the key properties of 2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 158504923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).