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

C30H29N5O3 — CID 71744790

IUPAC(E)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H29N5O3/c1-4-37-28-18-26-25(17-27(28)34-29(36)11-8-16-35(2)3)30(21(19-31)20-32-26)33-22-12-14-24(15-13-22)38-23-9-6-5-7-10-23/h5-15,17-18,20H,4,16H2,1-3H3,(H,32,33)(H,34,36)/b11-8+
InChIKeyRSDHOFWBSYFUFB-DHZHZOJOSA-N
MW507.59 g/mol
LogP6.10
Rot. Bonds10

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

(E)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 71744790) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID71744790
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name(E)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H29N5O3/c1-4-37-28-18-26-25(17-27(28)34-29(36)11-8-16-35(2)3)30(21(19-31)20-32-26)33-22-12-14-24(15-13-22)38-23-9-6-5-7-10-23/h5-15,17-18,20H,4,16H2,1-3H3,(H,32,33)(H,34,36)/b11-8+
InChIKeyRSDHOFWBSYFUFB-DHZHZOJOSA-N
XLogP6.10
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.10
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-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 71744790) is (E)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is RSDHOFWBSYFUFB-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-4-37-28-18-26-25(17-27(28)34-29(36)11-8-16-35(2)3)30(21(19-31)20-32-26)33-22-12-14-24(15-13-22)38-23-9-6-5-7-10-23/h5-15,17-18,20H,4,16H2,1-3H3,(H,32,33)(H,34,36)/b11-8+.
What are the key properties of (E)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 507.59 g/mol, XLogP of 6.10, 10 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-phenoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 71744790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).