(E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C23H22BrN5O2 — CID 11102890

IUPAC(E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCOc1cc(NC(=O)/C=C/CN(C)C)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12
InChIInChI=1S/C23H22BrN5O2/c1-29(2)9-5-8-21(30)27-18-11-19-22(28-17-7-4-6-16(24)10-17)15(13-25)14-26-23(19)20(12-18)31-3/h4-8,10-12,14H,9H2,1-3H3,(H,26,28)(H,27,30)/b8-5+
InChIKeyMPNMKIMGGUGYMJ-VMPITWQZSA-N
MW480.37 g/mol
LogP4.68
Rot. Bonds7

About (E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11102890) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID11102890
Molecular FormulaC23H22BrN5O2
Molecular Weight480.37 g/mol
Exact Mass479.10
IUPAC Name(E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCOc1cc(NC(=O)/C=C/CN(C)C)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12
InChIInChI=1S/C23H22BrN5O2/c1-29(2)9-5-8-21(30)27-18-11-19-22(28-17-7-4-6-16(24)10-17)15(13-25)14-26-23(19)20(12-18)31-3/h4-8,10-12,14H,9H2,1-3H3,(H,26,28)(H,27,30)/b8-5+
InChIKeyMPNMKIMGGUGYMJ-VMPITWQZSA-N
XLogP4.68
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.68
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-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11102890) is (E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is COc1cc(NC(=O)/C=C/CN(C)C)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is MPNMKIMGGUGYMJ-VMPITWQZSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c1-29(2)9-5-8-21(30)27-18-11-19-22(28-17-7-4-6-16(24)10-17)15(13-25)14-26-23(19)20(12-18)31-3/h4-8,10-12,14H,9H2,1-3H3,(H,26,28)(H,27,30)/b8-5+.
What are the key properties of (E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 480.37 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-bromoanilino)-3-cyano-8-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11102890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).