2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid

C25H28N2O4 — CID 89324473

IUPAC2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
SMILESCCc1c(C=O)c2c(OCC(=O)O)nc(C)cn2c1Cc1ccccc1C1CCCC1
InChIInChI=1S/C25H28N2O4/c1-3-19-21(14-28)24-25(31-15-23(29)30)26-16(2)13-27(24)22(19)12-18-10-6-7-11-20(18)17-8-4-5-9-17/h6-7,10-11,13-14,17H,3-5,8-9,12,15H2,1-2H3,(H,29,30)
InChIKeyMPVPNKZJGLPJCH-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.73
Rot. Bonds8

About 2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid

2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid (PubChem CID 89324473) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
PubChem CID89324473
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
SMILESCCc1c(C=O)c2c(OCC(=O)O)nc(C)cn2c1Cc1ccccc1C1CCCC1
InChIInChI=1S/C25H28N2O4/c1-3-19-21(14-28)24-25(31-15-23(29)30)26-16(2)13-27(24)22(19)12-18-10-6-7-11-20(18)17-8-4-5-9-17/h6-7,10-11,13-14,17H,3-5,8-9,12,15H2,1-2H3,(H,29,30)
InChIKeyMPVPNKZJGLPJCH-UHFFFAOYSA-N
XLogP4.73
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid?
The IUPAC name of 2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid (CID 89324473) is 2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid?
The canonical SMILES for 2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid is CCc1c(C=O)c2c(OCC(=O)O)nc(C)cn2c1Cc1ccccc1C1CCCC1.
What is the InChIKey of 2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid?
The InChIKey is MPVPNKZJGLPJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-3-19-21(14-28)24-25(31-15-23(29)30)26-16(2)13-27(24)22(19)12-18-10-6-7-11-20(18)17-8-4-5-9-17/h6-7,10-11,13-14,17H,3-5,8-9,12,15H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid?
2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid has a molecular weight of 420.51 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid is sourced from PubChem (CID 89324473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).