(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide

C26H27N3O5 — CID 118400968

IUPAC(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)o1
InChIInChI=1S/C26H27N3O5/c1-17(23(14-27)26(32)28-15-22(31)16-30)24-6-7-25(34-24)20-3-2-19-13-21(5-4-18(19)12-20)29-8-10-33-11-9-29/h2-7,12-13,22,30-31H,8-11,15-16H2,1H3,(H,28,32)/b23-17+
InChIKeyKUXRBKSZEGGAQO-HAVVHWLPSA-N
MW461.52 g/mol
LogP2.70
Rot. Bonds7

About (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide

(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide (PubChem CID 118400968) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide
PubChem CID118400968
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)o1
InChIInChI=1S/C26H27N3O5/c1-17(23(14-27)26(32)28-15-22(31)16-30)24-6-7-25(34-24)20-3-2-19-13-21(5-4-18(19)12-20)29-8-10-33-11-9-29/h2-7,12-13,22,30-31H,8-11,15-16H2,1H3,(H,28,32)/b23-17+
InChIKeyKUXRBKSZEGGAQO-HAVVHWLPSA-N
XLogP2.70
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.70
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide (CID 118400968) is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide is C/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc(-c2ccc3cc(N4CCOCC4)ccc3c2)o1.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide?
The InChIKey is KUXRBKSZEGGAQO-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-17(23(14-27)26(32)28-15-22(31)16-30)24-6-7-25(34-24)20-3-2-19-13-21(5-4-18(19)12-20)29-8-10-33-11-9-29/h2-7,12-13,22,30-31H,8-11,15-16H2,1H3,(H,28,32)/b23-17+.
What are the key properties of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide?
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide has a molecular weight of 461.52 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)furan-2-yl]but-2-enamide is sourced from PubChem (CID 118400968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).