(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide

C32H31ClN6O4 — CID 146255728

About (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 146255728) has the molecular formula C32H31ClN6O4 and a molecular weight of 599.09 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 146255728
• Molecular Formula: C32H31ClN6O4
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.21
• IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1c(OC2CCOC2)ccc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc12
• InChI: InChI=1S/C32H31ClN6O4/c1-39(2)14-5-7-29(40)38-32-28(43-24-12-15-41-20-24)11-9-25-30(21(17-34)18-36-31(25)32)37-22-8-10-27(26(33)16-22)42-19-23-6-3-4-13-35-23/h3-11,13,16,18,24H,12,14-15,19-20H2,1-2H3,(H,36,37)(H,38,40)/b7-5+
• InChIKey: FUEMGRZRARIUTK-FNORWQNLSA-N
• XLogP: 5.70
• TPSA: 121.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
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 (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide (CID 146255728) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1c(OC2CCOC2)ccc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc12.

What is the InChIKey of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is FUEMGRZRARIUTK-FNORWQNLSA-N. The full InChI is InChI=1S/C32H31ClN6O4/c1-39(2)14-5-7-29(40)38-32-28(43-24-12-15-41-20-24)11-9-25-30(21(17-34)18-36-31(25)32)37-22-8-10-27(26(33)16-22)42-19-23-6-3-4-13-35-23/h3-11,13,16,18,24H,12,14-15,19-20H2,1-2H3,(H,36,37)(H,38,40)/b7-5+.

What are the key properties of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 599.09 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146255728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).