2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene

C29H47N3O5 — CID 142170578

IUPAC2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene
SMILESC/C=C\C=C(\C)CCC.CCCC.CCc1c(C(C)=O)c2c(OCC(=O)O)nc(C)cn2c1C.NC=O
InChIInChI=1S/C15H18N2O4.C9H16.C4H10.CH3NO/c1-5-11-9(3)17-6-8(2)16-15(21-7-12(19)20)14(17)13(11)10(4)18;1-4-6-8-9(3)7-5-2;1-3-4-2;2-1-3/h6H,5,7H2,1-4H3,(H,19,20);4,6,8H,5,7H2,1-3H3;3-4H2,1-2H3;1H,(H2,2,3)/b;6-4-,9-8-;;
InChIKeyCCBRPBMKGBIGST-ZRBXRSNISA-N
MW517.71 g/mol
LogP6.40
Rot. Bonds9

About 2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene

2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene (PubChem CID 142170578) has the molecular formula C29H47N3O5 and a molecular weight of 517.71 g/mol. Its IUPAC name is 2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene.

Molecular Properties

Compound Name2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene
PubChem CID142170578
Molecular FormulaC29H47N3O5
Molecular Weight517.71 g/mol
Exact Mass517.35
IUPAC Name2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene
SMILESC/C=C\C=C(\C)CCC.CCCC.CCc1c(C(C)=O)c2c(OCC(=O)O)nc(C)cn2c1C.NC=O
InChIInChI=1S/C15H18N2O4.C9H16.C4H10.CH3NO/c1-5-11-9(3)17-6-8(2)16-15(21-7-12(19)20)14(17)13(11)10(4)18;1-4-6-8-9(3)7-5-2;1-3-4-2;2-1-3/h6H,5,7H2,1-4H3,(H,19,20);4,6,8H,5,7H2,1-3H3;3-4H2,1-2H3;1H,(H2,2,3)/b;6-4-,9-8-;;
InChIKeyCCBRPBMKGBIGST-ZRBXRSNISA-N
XLogP6.40
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene?
The IUPAC name of 2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene (CID 142170578) is 2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene.
What is the SMILES notation for 2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene?
The canonical SMILES for 2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene is C/C=C\C=C(\C)CCC.CCCC.CCc1c(C(C)=O)c2c(OCC(=O)O)nc(C)cn2c1C.NC=O.
What is the InChIKey of 2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene?
The InChIKey is CCBRPBMKGBIGST-ZRBXRSNISA-N. The full InChI is InChI=1S/C15H18N2O4.C9H16.C4H10.CH3NO/c1-5-11-9(3)17-6-8(2)16-15(21-7-12(19)20)14(17)13(11)10(4)18;1-4-6-8-9(3)7-5-2;1-3-4-2;2-1-3/h6H,5,7H2,1-4H3,(H,19,20);4,6,8H,5,7H2,1-3H3;3-4H2,1-2H3;1H,(H2,2,3)/b;6-4-,9-8-;;.
What are the key properties of 2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene?
2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene has a molecular weight of 517.71 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene is sourced from PubChem (CID 142170578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).