(2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile

C25H30N2O4 — CID 166480661

IUPAC(2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile
SMILESC/C(=C(/C#N)C(=O)CCC(O)C(O)CO)c1ccc2cccc(N3CCCCC3)c2c1
InChIInChI=1S/C25H30N2O4/c1-17(21(15-26)23(29)10-11-24(30)25(31)16-28)19-9-8-18-6-5-7-22(20(18)14-19)27-12-3-2-4-13-27/h5-9,14,24-25,28,30-31H,2-4,10-13,16H2,1H3/b21-17+
InChIKeyIOUOGUSBGHQVJD-HEHNFIMWSA-N
MW422.53 g/mol
LogP3.19
Rot. Bonds8

About (2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile

(2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile (PubChem CID 166480661) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile.

Molecular Properties

Compound Name(2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile
PubChem CID166480661
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile
SMILESC/C(=C(/C#N)C(=O)CCC(O)C(O)CO)c1ccc2cccc(N3CCCCC3)c2c1
InChIInChI=1S/C25H30N2O4/c1-17(21(15-26)23(29)10-11-24(30)25(31)16-28)19-9-8-18-6-5-7-22(20(18)14-19)27-12-3-2-4-13-27/h5-9,14,24-25,28,30-31H,2-4,10-13,16H2,1H3/b21-17+
InChIKeyIOUOGUSBGHQVJD-HEHNFIMWSA-N
XLogP3.19
TPSA104.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2E)-2-[1-[8-(aziridin-1-yl)naphthalen-2-yl]ethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile
CID 166480717
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide
CID 166480439
(2Z)-6,7,8-trihydroxy-3-oxo-2-[2,2,2-trifluoro-1-(1-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile
CID 166480435
(Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide
CID 166480483
(2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile
CID 166480427
(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile
CID 166480533
(E)-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-(6-piperidin-1-ylnaphthalen-2-yl)but-2-enamide
CID 130375143
(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile
CID 166480531
(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)prop-1-ene-1-sulfonamide
CID 118949850
(2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile
CID 166480588
1-anthracen-1-ylpiperidine
CID 87717909
(2Z)-6,7-dihydroxy-3-oxo-2-[2,2,2-trifluoro-1-[6-(2-methylpiperidin-1-yl)naphthalen-2-yl]ethylidene]heptanenitrile
CID 166480436

Frequently Asked Questions

What is the IUPAC name of (2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile?
The IUPAC name of (2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile (CID 166480661) is (2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile.
What is the SMILES notation for (2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile?
The canonical SMILES for (2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile is C/C(=C(/C#N)C(=O)CCC(O)C(O)CO)c1ccc2cccc(N3CCCCC3)c2c1.
What is the InChIKey of (2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile?
The InChIKey is IOUOGUSBGHQVJD-HEHNFIMWSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(21(15-26)23(29)10-11-24(30)25(31)16-28)19-9-8-18-6-5-7-22(20(18)14-19)27-12-3-2-4-13-27/h5-9,14,24-25,28,30-31H,2-4,10-13,16H2,1H3/b21-17+.
What are the key properties of (2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile?
(2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile has a molecular weight of 422.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile is sourced from PubChem (CID 166480661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).