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

C31H31N5O3 — CID 11168387

IUPAC(E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C31H31N5O3/c1-4-38-29-18-27-26(17-28(29)35-30(37)11-8-16-36(2)3)31(23(19-32)20-33-27)34-24-12-14-25(15-13-24)39-21-22-9-6-5-7-10-22/h5-15,17-18,20H,4,16,21H2,1-3H3,(H,33,34)(H,35,37)/b11-8+
InChIKeyLCDBKVBITYDADF-DHZHZOJOSA-N
MW521.62 g/mol
LogP5.88
Rot. Bonds11

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

(E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11168387) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID11168387
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name(E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C31H31N5O3/c1-4-38-29-18-27-26(17-28(29)35-30(37)11-8-16-36(2)3)31(23(19-32)20-33-27)34-24-12-14-25(15-13-24)39-21-22-9-6-5-7-10-22/h5-15,17-18,20H,4,16,21H2,1-3H3,(H,33,34)(H,35,37)/b11-8+
InChIKeyLCDBKVBITYDADF-DHZHZOJOSA-N
XLogP5.88
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11168387) is (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is LCDBKVBITYDADF-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-4-38-29-18-27-26(17-28(29)35-30(37)11-8-16-36(2)3)31(23(19-32)20-33-27)34-24-12-14-25(15-13-24)39-21-22-9-6-5-7-10-22/h5-15,17-18,20H,4,16,21H2,1-3H3,(H,33,34)(H,35,37)/b11-8+.
What are the key properties of (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 521.62 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11168387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).