(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile

C25H30N2O4 — CID 166480531

IUPAC(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile
SMILESN#C/C(=C\c1ccc2cccc(N3CCCC3)c2c1)C(=O)CCCOCCOCCO
InChIInChI=1S/C25H30N2O4/c26-19-22(25(29)7-4-13-30-15-16-31-14-12-28)17-20-8-9-21-5-3-6-24(23(21)18-20)27-10-1-2-11-27/h3,5-6,8-9,17-18,28H,1-2,4,7,10-16H2/b22-17+
InChIKeyMTTNHVAAURPENL-OQKWZONESA-N
MW422.53 g/mol
LogP3.72
Rot. Bonds12

About (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile

(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile (PubChem CID 166480531) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile.

Molecular Properties

Compound Name(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile
PubChem CID166480531
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile
SMILESN#C/C(=C\c1ccc2cccc(N3CCCC3)c2c1)C(=O)CCCOCCOCCO
InChIInChI=1S/C25H30N2O4/c26-19-22(25(29)7-4-13-30-15-16-31-14-12-28)17-20-8-9-21-5-3-6-24(23(21)18-20)27-10-1-2-11-27/h3,5-6,8-9,17-18,28H,1-2,4,7,10-16H2/b22-17+
InChIKeyMTTNHVAAURPENL-OQKWZONESA-N
XLogP3.72
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[6-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile
CID 166480605
(E)-3-[8-(azetidin-1-yl)naphthalen-2-yl]-2-cyano-N-(2,3,4-trihydroxybutyl)prop-2-enamide
CID 166480748
(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-2-[[1-(2-methylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-3-oxohexanenitrile
CID 166480800
(2E)-2-[[8-(2-ethylpyrrolidin-1-yl)naphthalen-2-yl]methylidene]-6,7-dihydroxy-3-oxoheptanenitrile
CID 166480588
(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 166480664
(2E)-6,7,8-trihydroxy-3-oxo-2-[(6-piperidin-1-ylnaphthalen-2-yl)methylidene]octanenitrile
CID 166480533
2-(2-hexoxyethoxy)ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate;(3-hydroxy-2-methylpropyl) (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate
CID 158105538
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl propanoate
CID 177047614
(Z)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 118384244
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 147371129
2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 2-aminoacetate
CID 177047687
(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 883185

Frequently Asked Questions

What is the IUPAC name of (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile?
The IUPAC name of (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile (CID 166480531) is (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile.
What is the SMILES notation for (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile?
The canonical SMILES for (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile is N#C/C(=C\c1ccc2cccc(N3CCCC3)c2c1)C(=O)CCCOCCOCCO.
What is the InChIKey of (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile?
The InChIKey is MTTNHVAAURPENL-OQKWZONESA-N. The full InChI is InChI=1S/C25H30N2O4/c26-19-22(25(29)7-4-13-30-15-16-31-14-12-28)17-20-8-9-21-5-3-6-24(23(21)18-20)27-10-1-2-11-27/h3,5-6,8-9,17-18,28H,1-2,4,7,10-16H2/b22-17+.
What are the key properties of (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile?
(2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile has a molecular weight of 422.53 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[2-(2-hydroxyethoxy)ethoxy]-3-oxo-2-[(8-pyrrolidin-1-ylnaphthalen-2-yl)methylidene]hexanenitrile is sourced from PubChem (CID 166480531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).