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

C30H30N6O3 — CID 71765762

IUPAC(E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H30N6O3/c1-4-38-28-17-26-25(16-27(28)35-29(37)9-7-15-36(2)3)30(21(18-31)19-33-26)34-22-10-12-24(13-11-22)39-20-23-8-5-6-14-32-23/h5-14,16-17,19H,4,15,20H2,1-3H3,(H,33,34)(H,35,37)/b9-7+
InChIKeyMPIQYQIEOBCLFG-VQHVLOKHSA-N
MW522.61 g/mol
LogP5.28
Rot. Bonds11

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

(E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 71765762) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID71765762
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name(E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H30N6O3/c1-4-38-28-17-26-25(16-27(28)35-29(37)9-7-15-36(2)3)30(21(18-31)19-33-26)34-22-10-12-24(13-11-22)39-20-23-8-5-6-14-32-23/h5-14,16-17,19H,4,15,20H2,1-3H3,(H,33,34)(H,35,37)/b9-7+
InChIKeyMPIQYQIEOBCLFG-VQHVLOKHSA-N
XLogP5.28
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 71765762) is (E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is MPIQYQIEOBCLFG-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-4-38-28-17-26-25(16-27(28)35-29(37)9-7-15-36(2)3)30(21(18-31)19-33-26)34-22-10-12-24(13-11-22)39-20-23-8-5-6-14-32-23/h5-14,16-17,19H,4,15,20H2,1-3H3,(H,33,34)(H,35,37)/b9-7+.
What are the key properties of (E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 522.61 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 71765762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).