2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone

C23H32N2O2 — CID 137337712

IUPAC2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCCC#CCN1CC2CN(C(=O)COCC)CC2(CCc2ccccc2)C1
InChIInChI=1S/C23H32N2O2/c1-3-5-9-14-24-15-21-16-25(22(26)17-27-4-2)19-23(21,18-24)13-12-20-10-7-6-8-11-20/h6-8,10-11,21H,3-4,12-19H2,1-2H3
InChIKeyDKYBOYAWXFRBEL-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.83
Rot. Bonds7

About 2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone

2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 137337712) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
PubChem CID137337712
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCCC#CCN1CC2CN(C(=O)COCC)CC2(CCc2ccccc2)C1
InChIInChI=1S/C23H32N2O2/c1-3-5-9-14-24-15-21-16-25(22(26)17-27-4-2)19-23(21,18-24)13-12-20-10-7-6-8-11-20/h6-8,10-11,21H,3-4,12-19H2,1-2H3
InChIKeyDKYBOYAWXFRBEL-UHFFFAOYSA-N
XLogP2.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 137337712) is 2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone is CCC#CCN1CC2CN(C(=O)COCC)CC2(CCc2ccccc2)C1.
What is the InChIKey of 2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The InChIKey is DKYBOYAWXFRBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-3-5-9-14-24-15-21-16-25(22(26)17-27-4-2)19-23(21,18-24)13-12-20-10-7-6-8-11-20/h6-8,10-11,21H,3-4,12-19H2,1-2H3.
What are the key properties of 2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone?
2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 368.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 137337712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).