2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid

C27H35N3O5 — CID 142104512

IUPAC2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
SMILESC/C=C\C=C(/CC)Cc1c(CC)c(C(=O)C(N)=O)c2c(OCC(=O)O)nc(C3CCCCC3)cn12
InChIInChI=1S/C27H35N3O5/c1-4-7-11-17(5-2)14-21-19(6-3)23(25(33)26(28)34)24-27(35-16-22(31)32)29-20(15-30(21)24)18-12-9-8-10-13-18/h4,7,11,15,18H,5-6,8-10,12-14,16H2,1-3H3,(H2,28,34)(H,31,32)/b7-4-,17-11+
InChIKeyAAWFNLWIIZDHAQ-NFQUWTNPSA-N
MW481.59 g/mol
LogP4.53
Rot. Bonds11

About 2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid

2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid (PubChem CID 142104512) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
PubChem CID142104512
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
SMILESC/C=C\C=C(/CC)Cc1c(CC)c(C(=O)C(N)=O)c2c(OCC(=O)O)nc(C3CCCCC3)cn12
InChIInChI=1S/C27H35N3O5/c1-4-7-11-17(5-2)14-21-19(6-3)23(25(33)26(28)34)24-27(35-16-22(31)32)29-20(15-30(21)24)18-12-9-8-10-13-18/h4,7,11,15,18H,5-6,8-10,12-14,16H2,1-3H3,(H2,28,34)(H,31,32)/b7-4-,17-11+
InChIKeyAAWFNLWIIZDHAQ-NFQUWTNPSA-N
XLogP4.53
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid?
The IUPAC name of 2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid (CID 142104512) is 2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid?
The canonical SMILES for 2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid is C/C=C\C=C(/CC)Cc1c(CC)c(C(=O)C(N)=O)c2c(OCC(=O)O)nc(C3CCCCC3)cn12.
What is the InChIKey of 2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid?
The InChIKey is AAWFNLWIIZDHAQ-NFQUWTNPSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-4-7-11-17(5-2)14-21-19(6-3)23(25(33)26(28)34)24-27(35-16-22(31)32)29-20(15-30(21)24)18-12-9-8-10-13-18/h4,7,11,15,18H,5-6,8-10,12-14,16H2,1-3H3,(H2,28,34)(H,31,32)/b7-4-,17-11+.
What are the key properties of 2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid?
2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid has a molecular weight of 481.59 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-7-ethyl-6-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid is sourced from PubChem (CID 142104512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).