(E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide

C32H35N5O3 — CID 129199507

About (E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 129199507) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
• PubChem CID: 129199507
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: (E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
• SMILES: C=C(C)c1cccc(Nc2c(C#N)cnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1
• InChI: InChI=1S/C32H35N5O3/c1-22(2)23-8-6-9-25(16-23)35-32-24(19-33)20-34-28-18-30(40-26-11-15-39-21-26)29(17-27(28)32)36-31(38)10-7-14-37-12-4-3-5-13-37/h6-10,16-18,20,26H,1,3-5,11-15,21H2,2H3,(H,34,35)(H,36,38)/b10-7+/t26-/m0/s1
• InChIKey: SKLMKOPOAIVGEW-ZRFNAWPJSA-N
• XLogP: 6.03
• TPSA: 99.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?

The IUPAC name of (E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 129199507) is (E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

What is the SMILES notation for (E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?

The canonical SMILES for (E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide is C=C(C)c1cccc(Nc2c(C#N)cnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1.

What is the InChIKey of (E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?

The InChIKey is SKLMKOPOAIVGEW-ZRFNAWPJSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-22(2)23-8-6-9-25(16-23)35-32-24(19-33)20-34-28-18-30(40-26-11-15-39-21-26)29(17-27(28)32)36-31(38)10-7-14-37-12-4-3-5-13-37/h6-10,16-18,20,26H,1,3-5,11-15,21H2,2H3,(H,34,35)(H,36,38)/b10-7+/t26-/m0/s1.

What are the key properties of (E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide?

(E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 537.66 g/mol, XLogP of 6.03, 9 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-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 129199507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).