(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

C25H31N3O5 — CID 122682661

IUPAC(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
SMILESCC[C@H]1OC(O)[C@H](NC(=O)/C(C#N)=C/c2ccc3cc(N(CC)CC)ccc3c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H31N3O5/c1-4-20-22(29)23(30)21(25(32)33-20)27-24(31)18(14-26)12-15-7-8-17-13-19(28(5-2)6-3)10-9-16(17)11-15/h7-13,20-23,25,29-30,32H,4-6H2,1-3H3,(H,27,31)/b18-12+/t20-,21-,22-,23-,25?/m1/s1
InChIKeyAUSIQBGXYQBWRR-XDLMKMENSA-N
MW453.54 g/mol
LogP1.93
Rot. Bonds7

About (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

(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 (PubChem CID 122682661) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122682661
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(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
SMILESCC[C@H]1OC(O)[C@H](NC(=O)/C(C#N)=C/c2ccc3cc(N(CC)CC)ccc3c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H31N3O5/c1-4-20-22(29)23(30)21(25(32)33-20)27-24(31)18(14-26)12-15-7-8-17-13-19(28(5-2)6-3)10-9-16(17)11-15/h7-13,20-23,25,29-30,32H,4-6H2,1-3H3,(H,27,31)/b18-12+/t20-,21-,22-,23-,25?/m1/s1
InChIKeyAUSIQBGXYQBWRR-XDLMKMENSA-N
XLogP1.93
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.93
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'}

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Related Compounds

(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
(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-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]prop-2-enamide
CID 166868642
(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
CID 118401092
(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]ethenesulfonamide
CID 122682666
(E)-2-cyano-N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-3-[4-(dipropylamino)phenyl]prop-2-enamide
CID 174112128
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide
CID 144927868
2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 3674797
(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-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide
CID 123218866
1-cyano-2-[4-(diethylamino)phenyl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethenesulfonamide
CID 123648482
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide
CID 144928295

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(O)[C@H](NC(=O)/C(C#N)=C/c2ccc3cc(N(CC)CC)ccc3c2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is AUSIQBGXYQBWRR-XDLMKMENSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-4-20-22(29)23(30)21(25(32)33-20)27-24(31)18(14-26)12-15-7-8-17-13-19(28(5-2)6-3)10-9-16(17)11-15/h7-13,20-23,25,29-30,32H,4-6H2,1-3H3,(H,27,31)/b18-12+/t20-,21-,22-,23-,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 453.54 g/mol, XLogP of 1.93, 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-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide is sourced from PubChem (CID 122682661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).