(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide

C26H33N3O4 — CID 144927868

IUPAC(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide
SMILESCCCN(CCC)c1ccc2cc(/C=C(\C#N)C(=O)NCC3CC(O)CC(O)O3)ccc2c1
InChIInChI=1S/C26H33N3O4/c1-3-9-29(10-4-2)22-8-7-19-11-18(5-6-20(19)13-22)12-21(16-27)26(32)28-17-24-14-23(30)15-25(31)33-24/h5-8,11-13,23-25,30-31H,3-4,9-10,14-15,17H2,1-2H3,(H,28,32)/b21-12+
InChIKeyFJSSDHLHYGDUAD-CIAFOILYSA-N
MW451.57 g/mol
LogP3.35
Rot. Bonds9

About (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide

(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide (PubChem CID 144927868) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide
PubChem CID144927868
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide
SMILESCCCN(CCC)c1ccc2cc(/C=C(\C#N)C(=O)NCC3CC(O)CC(O)O3)ccc2c1
InChIInChI=1S/C26H33N3O4/c1-3-9-29(10-4-2)22-8-7-19-11-18(5-6-20(19)13-22)12-21(16-27)26(32)28-17-24-14-23(30)15-25(31)33-24/h5-8,11-13,23-25,30-31H,3-4,9-10,14-15,17H2,1-2H3,(H,28,32)/b21-12+
InChIKeyFJSSDHLHYGDUAD-CIAFOILYSA-N
XLogP3.35
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.35
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

(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dimethylamino)naphthalen-2-yl]prop-2-enamide
CID 144928295
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144928034
(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-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682634
(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide
CID 174362098
(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-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide
CID 122683838
(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-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(1R)-2,3,5-trihydroxy-4-methylcyclohexyl]methyl]prop-2-enamide
CID 122683059
(E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide
CID 166874188
(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
CID 122682521
(E)-3-[6-(diethylamino)naphthalen-2-yl]-2-[(2,5-dihydroxyoxan-3-yl)amino]sulfanylprop-2-enenitrile
CID 144928063

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide (CID 144927868) is (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide is CCCN(CCC)c1ccc2cc(/C=C(\C#N)C(=O)NCC3CC(O)CC(O)O3)ccc2c1.
What is the InChIKey of (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide?
The InChIKey is FJSSDHLHYGDUAD-CIAFOILYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-3-9-29(10-4-2)22-8-7-19-11-18(5-6-20(19)13-22)12-21(16-27)26(32)28-17-24-14-23(30)15-25(31)33-24/h5-8,11-13,23-25,30-31H,3-4,9-10,14-15,17H2,1-2H3,(H,28,32)/b21-12+.
What are the key properties of (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide?
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide has a molecular weight of 451.57 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 144927868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).