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

C23H28N2O5 — CID 158504924

IUPAC3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCC(=O)NCCCOC(=O)C1=C(C)Cc2c1c(C#CC(C)(O)C1CC1)cn(C)c2=O
InChIInChI=1S/C23H28N2O5/c1-14-12-18-20(19(14)22(28)30-11-5-10-24-15(2)26)16(13-25(4)21(18)27)8-9-23(3,29)17-6-7-17/h13,17,29H,5-7,10-12H2,1-4H3,(H,24,26)
InChIKeySEOVUPROHGGWIN-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.30
Rot. Bonds6

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

3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 158504924) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

Compound Name3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
PubChem CID158504924
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCC(=O)NCCCOC(=O)C1=C(C)Cc2c1c(C#CC(C)(O)C1CC1)cn(C)c2=O
InChIInChI=1S/C23H28N2O5/c1-14-12-18-20(19(14)22(28)30-11-5-10-24-15(2)26)16(13-25(4)21(18)27)8-9-23(3,29)17-6-7-17/h13,17,29H,5-7,10-12H2,1-4H3,(H,24,26)
InChIKeySEOVUPROHGGWIN-UHFFFAOYSA-N
XLogP1.30
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The IUPAC name of 3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (CID 158504924) is 3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.
What is the SMILES notation for 3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The canonical SMILES for 3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is CC(=O)NCCCOC(=O)C1=C(C)Cc2c1c(C#CC(C)(O)C1CC1)cn(C)c2=O.
What is the InChIKey of 3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The InChIKey is SEOVUPROHGGWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-14-12-18-20(19(14)22(28)30-11-5-10-24-15(2)26)16(13-25(4)21(18)27)8-9-23(3,29)17-6-7-17/h13,17,29H,5-7,10-12H2,1-4H3,(H,24,26).
What are the key properties of 3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 158504924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).