(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C26H28ClN5O2 — CID 177179125

IUPAC(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2nc(CC)c(C#N)c(Nc3cccc(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C26H28ClN5O2/c1-5-21-20(16-28)26(29-18-10-7-9-17(27)13-18)19-14-23(24(34-6-2)15-22(19)30-21)31-25(33)11-8-12-32(3)4/h7-11,13-15H,5-6,12H2,1-4H3,(H,29,30)(H,31,33)/b11-8+
InChIKeyJBVUGHKYULCMBA-DHZHZOJOSA-N
MW478.00 g/mol
LogP5.52
Rot. Bonds9

About (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 177179125) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID177179125
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2nc(CC)c(C#N)c(Nc3cccc(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C26H28ClN5O2/c1-5-21-20(16-28)26(29-18-10-7-9-17(27)13-18)19-14-23(24(34-6-2)15-22(19)30-21)31-25(33)11-8-12-32(3)4/h7-11,13-15H,5-6,12H2,1-4H3,(H,29,30)(H,31,33)/b11-8+
InChIKeyJBVUGHKYULCMBA-DHZHZOJOSA-N
XLogP5.52
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 177179125) is (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2nc(CC)c(C#N)c(Nc3cccc(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is JBVUGHKYULCMBA-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-5-21-20(16-28)26(29-18-10-7-9-17(27)13-18)19-14-23(24(34-6-2)15-22(19)30-21)31-25(33)11-8-12-32(3)4/h7-11,13-15H,5-6,12H2,1-4H3,(H,29,30)(H,31,33)/b11-8+.
What are the key properties of (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 478.00 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 177179125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).