6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one

C20H28N2O2 — CID 138375278

IUPAC6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC/C=C/CN1CC(c2ccc(C(C)(C)O)cc2)C2CCNC2C1=O
InChIInChI=1S/C20H28N2O2/c1-4-5-12-22-13-17(16-10-11-21-18(16)19(22)23)14-6-8-15(9-7-14)20(2,3)24/h4-9,16-18,21,24H,10-13H2,1-3H3/b5-4+
InChIKeyCRNLJDKCOGKRRW-SNAWJCMRSA-N
MW328.46 g/mol
LogP2.39
Rot. Bonds4

About 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one

6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 138375278) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID138375278
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC/C=C/CN1CC(c2ccc(C(C)(C)O)cc2)C2CCNC2C1=O
InChIInChI=1S/C20H28N2O2/c1-4-5-12-22-13-17(16-10-11-21-18(16)19(22)23)14-6-8-15(9-7-14)20(2,3)24/h4-9,16-18,21,24H,10-13H2,1-3H3/b5-4+
InChIKeyCRNLJDKCOGKRRW-SNAWJCMRSA-N
XLogP2.39
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 138375278) is 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is C/C=C/CN1CC(c2ccc(C(C)(C)O)cc2)C2CCNC2C1=O.
What is the InChIKey of 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is CRNLJDKCOGKRRW-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-4-5-12-22-13-17(16-10-11-21-18(16)19(22)23)14-6-8-15(9-7-14)20(2,3)24/h4-9,16-18,21,24H,10-13H2,1-3H3/b5-4+.
What are the key properties of 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 328.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)phenyl]-2,3,3a,4,5,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 138375278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).