(E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide

C21H23N3O4 — CID 166480748

IUPAC(E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc2cccc(N3CCC3)c2c1)C(=O)NCC(O)C(O)CO
InChIInChI=1S/C21H23N3O4/c22-11-16(21(28)23-12-19(26)20(27)13-25)9-14-5-6-15-3-1-4-18(17(15)10-14)24-7-2-8-24/h1,3-6,9-10,19-20,25-27H,2,7-8,12-13H2,(H,23,28)/b16-9+
InChIKeyGIRHTDWISCGGBP-CXUHLZMHSA-N
MW381.43 g/mol
LogP0.79
Rot. Bonds7

About (E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide

(E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide (PubChem CID 166480748) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide
PubChem CID166480748
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc2cccc(N3CCC3)c2c1)C(=O)NCC(O)C(O)CO
InChIInChI=1S/C21H23N3O4/c22-11-16(21(28)23-12-19(26)20(27)13-25)9-14-5-6-15-3-1-4-18(17(15)10-14)24-7-2-8-24/h1,3-6,9-10,19-20,25-27H,2,7-8,12-13H2,(H,23,28)/b16-9+
InChIKeyGIRHTDWISCGGBP-CXUHLZMHSA-N
XLogP0.79
TPSA116.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.79
H-Bond Donors ≤ 54
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

(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile
CID 166480531
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide
CID 166480439
(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile
CID 166480533
(Z)-2-cyano-N-(2,3-dihydroxypropyl)-4,4,4-trifluoro-3-(8-piperidin-1-ylnaphthalen-2-yl)but-2-enamide
CID 166480483
(2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile
CID 166480588
(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 122682464
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118401032
(2E)-6,7,8-trihydroxy-3-oxo-2-[1-(8-piperidin-1-ylnaphthalen-2-yl)ethylidene]octanenitrile
CID 166480661
(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 25017804
(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 166480664
2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
CID 123343494
(Z)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 118384244

Frequently Asked Questions

What is the IUPAC name of (E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide?
The IUPAC name of (E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide (CID 166480748) is (E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide?
The canonical SMILES for (E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide is N#C/C(=C\c1ccc2cccc(N3CCC3)c2c1)C(=O)NCC(O)C(O)CO.
What is the InChIKey of (E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide?
The InChIKey is GIRHTDWISCGGBP-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H23N3O4/c22-11-16(21(28)23-12-19(26)20(27)13-25)9-14-5-6-15-3-1-4-18(17(15)10-14)24-7-2-8-24/h1,3-6,9-10,19-20,25-27H,2,7-8,12-13H2,(H,23,28)/b16-9+.
What are the key properties of (E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide?
(E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide has a molecular weight of 381.43 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide is sourced from PubChem (CID 166480748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).