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

C24H28N2O4 — CID 166480533

IUPAC(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile
SMILESN#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)C(=O)CCC(O)C(O)CO
InChIInChI=1S/C24H28N2O4/c25-15-20(22(28)8-9-23(29)24(30)16-27)13-17-4-5-19-14-21(7-6-18(19)12-17)26-10-2-1-3-11-26/h4-7,12-14,23-24,27,29-30H,1-3,8-11,16H2/b20-13+
InChIKeyWWCOGLQXTVIORY-DEDYPNTBSA-N
MW408.50 g/mol
LogP2.80
Rot. Bonds8

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

(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile (PubChem CID 166480533) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile.

Molecular Properties

Compound Name(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile
PubChem CID166480533
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile
SMILESN#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)C(=O)CCC(O)C(O)CO
InChIInChI=1S/C24H28N2O4/c25-15-20(22(28)8-9-23(29)24(30)16-27)13-17-4-5-19-14-21(7-6-18(19)12-17)26-10-2-1-3-11-26/h4-7,12-14,23-24,27,29-30H,1-3,8-11,16H2/b20-13+
InChIKeyWWCOGLQXTVIORY-DEDYPNTBSA-N
XLogP2.80
TPSA104.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.80
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'}

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Related Compounds

1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
CID 118949451
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
CID 118384268
(2Z)-2-[1-[6-(aziridin-1-yl)naphthalen-2-yl]-2,2,2-trifluoroethylidene]-6,7,8-trihydroxy-3-oxooctanenitrile
CID 166480427
2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate
CID 158105538
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate
CID 177047614
(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide
CID 122683059
(Z)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 118384244
(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 122682464
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 147371129
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 2-aminoacetate
CID 177047687
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl (2S)-2,6-diaminohexanoate
CID 177047710
(E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide
CID 166480748

Frequently Asked Questions

What is the IUPAC name of (2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile?
The IUPAC name of (2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile (CID 166480533) is (2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile.
What is the SMILES notation for (2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile?
The canonical SMILES for (2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile is N#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)C(=O)CCC(O)C(O)CO.
What is the InChIKey of (2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile?
The InChIKey is WWCOGLQXTVIORY-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H28N2O4/c25-15-20(22(28)8-9-23(29)24(30)16-27)13-17-4-5-19-14-21(7-6-18(19)12-17)26-10-2-1-3-11-26/h4-7,12-14,23-24,27,29-30H,1-3,8-11,16H2/b20-13+.
What are the key properties of (2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile?
(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile has a molecular weight of 408.50 g/mol, XLogP of 2.80, 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-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile is sourced from PubChem (CID 166480533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).