(2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile

C24H28N2O3 — CID 166480588

IUPAC(2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile
SMILESCCC1CCCN1c1cccc2ccc(/C=C(\C#N)C(=O)CCC(O)CO)cc12
InChIInChI=1S/C24H28N2O3/c1-2-20-6-4-12-26(20)23-7-3-5-18-9-8-17(14-22(18)23)13-19(15-25)24(29)11-10-21(28)16-27/h3,5,7-9,13-14,20-21,27-28H,2,4,6,10-12,16H2,1H3/b19-13+
InChIKeyUYWIGDPZTKBNMI-CPNJWEJPSA-N
MW392.50 g/mol
LogP3.83
Rot. Bonds8

About (2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile

(2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile (PubChem CID 166480588) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile.

Molecular Properties

Compound Name(2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile
PubChem CID166480588
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile
SMILESCCC1CCCN1c1cccc2ccc(/C=C(\C#N)C(=O)CCC(O)CO)cc12
InChIInChI=1S/C24H28N2O3/c1-2-20-6-4-12-26(20)23-7-3-5-18-9-8-17(14-22(18)23)13-19(15-25)24(29)11-10-21(28)16-27/h3,5,7-9,13-14,20-21,27-28H,2,4,6,10-12,16H2,1H3/b19-13+
InChIKeyUYWIGDPZTKBNMI-CPNJWEJPSA-N
XLogP3.83
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile?
The IUPAC name of (2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile (CID 166480588) is (2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile.
What is the SMILES notation for (2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile?
The canonical SMILES for (2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile is CCC1CCCN1c1cccc2ccc(/C=C(\C#N)C(=O)CCC(O)CO)cc12.
What is the InChIKey of (2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile?
The InChIKey is UYWIGDPZTKBNMI-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-2-20-6-4-12-26(20)23-7-3-5-18-9-8-17(14-22(18)23)13-19(15-25)24(29)11-10-21(28)16-27/h3,5,7-9,13-14,20-21,27-28H,2,4,6,10-12,16H2,1H3/b19-13+.
What are the key properties of (2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile?
(2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile has a molecular weight of 392.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile is sourced from PubChem (CID 166480588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).