(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide

C24H29N3O5 — CID 166868642

IUPAC(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide
SMILESCCN(CC)c1ccc2cc(/C=C(\C#N)C(=O)NC[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C24H29N3O5/c1-3-27(4-2)19-8-7-16-9-15(5-6-17(16)11-19)10-18(12-25)24(31)26-13-21-23(30)22(29)20(28)14-32-21/h5-11,20-23,28-30H,3-4,13-14H2,1-2H3,(H,26,31)/b18-10+/t20-,21+,22+,23+/m0/s1
InChIKeyKEEMMIADRSXGFC-AGKSFAIRSA-N
MW439.51 g/mol
LogP1.19
Rot. Bonds7

About (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide (PubChem CID 166868642) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide
PubChem CID166868642
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide
SMILESCCN(CC)c1ccc2cc(/C=C(\C#N)C(=O)NC[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)ccc2c1
InChIInChI=1S/C24H29N3O5/c1-3-27(4-2)19-8-7-16-9-15(5-6-17(16)11-19)10-18(12-25)24(31)26-13-21-23(30)22(29)20(28)14-32-21/h5-11,20-23,28-30H,3-4,13-14H2,1-2H3,(H,26,31)/b18-10+/t20-,21+,22+,23+/m0/s1
InChIKeyKEEMMIADRSXGFC-AGKSFAIRSA-N
XLogP1.19
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682634
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide
CID 122682661
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide
CID 144927868
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide
CID 144928295
(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682891
2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide
CID 123418061
2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide
CID 123218866
(E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite
CID 144928098
(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide
CID 130375191
(E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile
CID 144928063
2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide
CID 123952217
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 122683876

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide (CID 166868642) is (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide is CCN(CC)c1ccc2cc(/C=C(\C#N)C(=O)NC[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)ccc2c1.
What is the InChIKey of (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide?
The InChIKey is KEEMMIADRSXGFC-AGKSFAIRSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-3-27(4-2)19-8-7-16-9-15(5-6-17(16)11-19)10-18(12-25)24(31)26-13-21-23(30)22(29)20(28)14-32-21/h5-11,20-23,28-30H,3-4,13-14H2,1-2H3,(H,26,31)/b18-10+/t20-,21+,22+,23+/m0/s1.
What are the key properties of (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide has a molecular weight of 439.51 g/mol, XLogP of 1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 166868642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).