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

C31H31N5O3 — CID 11341400

IUPAC(E)-N-[3-cyano-7-ethoxy-4-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3cccc(OCc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C31H31N5O3/c1-4-38-29-18-27-26(17-28(29)35-30(37)14-9-15-36(2)3)31(23(19-32)20-33-27)34-24-12-8-13-25(16-24)39-21-22-10-6-5-7-11-22/h5-14,16-18,20H,4,15,21H2,1-3H3,(H,33,34)(H,35,37)/b14-9+
InChIKeyDVSGFQOBLRVWCK-NTEUORMPSA-N
MW521.62 g/mol
LogP5.88
Rot. Bonds11

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

(E)-N-[3-cyano-7-ethoxy-4-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11341400) 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-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-7-ethoxy-4-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID11341400
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name(E)-N-[3-cyano-7-ethoxy-4-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3cccc(OCc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C31H31N5O3/c1-4-38-29-18-27-26(17-28(29)35-30(37)14-9-15-36(2)3)31(23(19-32)20-33-27)34-24-12-8-13-25(16-24)39-21-22-10-6-5-7-11-22/h5-14,16-18,20H,4,15,21H2,1-3H3,(H,33,34)(H,35,37)/b14-9+
InChIKeyDVSGFQOBLRVWCK-NTEUORMPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-7-ethoxy-4-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-cyano-7-ethoxy-4-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11341400) is (E)-N-[3-cyano-7-ethoxy-4-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-7-ethoxy-4-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-7-ethoxy-4-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3cccc(OCc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[3-cyano-7-ethoxy-4-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is DVSGFQOBLRVWCK-NTEUORMPSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-4-38-29-18-27-26(17-28(29)35-30(37)14-9-15-36(2)3)31(23(19-32)20-33-27)34-24-12-8-13-25(16-24)39-21-22-10-6-5-7-11-22/h5-14,16-18,20H,4,15,21H2,1-3H3,(H,33,34)(H,35,37)/b14-9+.
What are the key properties of (E)-N-[3-cyano-7-ethoxy-4-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-cyano-7-ethoxy-4-(3-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-(3-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11341400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).