(Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide

C32H29ClN6O6 — CID 162088798

About (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide

(Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 162088798) has the molecular formula C32H29ClN6O6 and a molecular weight of 629.07 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 162088798
• Molecular Formula: C32H29ClN6O6
• Molecular Weight: 629.07 g/mol
• Exact Mass: 628.18
• IUPAC Name: (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1nc2ccccc2c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1C#N.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C28H25ClN6O2.C4H4O4/c1-35(2)15-7-11-26(36)34-28-22(17-30)27(21-9-3-4-10-24(21)33-28)32-19-12-13-25(23(29)16-19)37-18-20-8-5-6-14-31-20;5-3(6)1-2-4(7)8/h3-14,16H,15,18H2,1-2H3,(H2,32,33,34,36);1-2H,(H,5,6)(H,7,8)/b11-7+;2-1-
• InChIKey: JCCZQRMWXJSUFR-VYTIHIOMSA-N
• XLogP: 5.25
• TPSA: 177.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.07
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide (CID 162088798) is (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1nc2ccccc2c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1C#N.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is JCCZQRMWXJSUFR-VYTIHIOMSA-N. The full InChI is InChI=1S/C28H25ClN6O2.C4H4O4/c1-35(2)15-7-11-26(36)34-28-22(17-30)27(21-9-3-4-10-24(21)33-28)32-19-12-13-25(23(29)16-19)37-18-20-8-5-6-14-31-20;5-3(6)1-2-4(7)8/h3-14,16H,15,18H2,1-2H3,(H2,32,33,34,36);1-2H,(H,5,6)(H,7,8)/b11-7+;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide?

(Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 629.07 g/mol, XLogP of 5.25, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-2-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 162088798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).