ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C24H36N2O4 — CID 145130568

IUPACethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCC.CCCCC(C)(C)OC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c12
InChIInChI=1S/C22H30N2O4.C2H6/c1-8-9-11-22(5,6)28-20(26)16-14(2)23-18-17(16)15(10-12-21(3,4)27)13-24(7)19(18)25;1-2/h13,23,27H,8-9,11H2,1-7H3;1-2H3
InChIKeyJUIYTJPOCQUKRB-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.45
Rot. Bonds5

About ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 145130568) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID145130568
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Nameethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCC.CCCCC(C)(C)OC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c12
InChIInChI=1S/C22H30N2O4.C2H6/c1-8-9-11-22(5,6)28-20(26)16-14(2)23-18-17(16)15(10-12-21(3,4)27)13-24(7)19(18)25;1-2/h13,23,27H,8-9,11H2,1-7H3;1-2H3
InChIKeyJUIYTJPOCQUKRB-UHFFFAOYSA-N
XLogP4.45
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
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 ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 145130568) is ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is CC.CCCCC(C)(C)OC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c12.
What is the InChIKey of ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is JUIYTJPOCQUKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4.C2H6/c1-8-9-11-22(5,6)28-20(26)16-14(2)23-18-17(16)15(10-12-21(3,4)27)13-24(7)19(18)25;1-2/h13,23,27H,8-9,11H2,1-7H3;1-2H3.
What are the key properties of ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 416.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 145130568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).