N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide

C31H32N6O2 — CID 56592389

About N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide

N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 56592389) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

• Compound Name: N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
• PubChem CID: 56592389
• Molecular Formula: C31H32N6O2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.26
• IUPAC Name: N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
• SMILES: C#Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c(NC(=O)C=C4CCNCC4)cc23)c1
• InChI: InChI=1S/C31H32N6O2/c1-3-21-5-4-6-24(15-21)35-31-23(19-32)20-34-27-18-29(39-25-9-13-37(2)14-10-25)28(17-26(27)31)36-30(38)16-22-7-11-33-12-8-22/h1,4-6,15-18,20,25,33H,7-14H2,2H3,(H,34,35)(H,36,38)
• InChIKey: IDMHFSBCGRFMMJ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 102.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The IUPAC name of N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 56592389) is N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide.

What is the SMILES notation for N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The canonical SMILES for N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide is C#Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c(NC(=O)C=C4CCNCC4)cc23)c1.

What is the InChIKey of N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The InChIKey is IDMHFSBCGRFMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-3-21-5-4-6-24(15-21)35-31-23(19-32)20-34-27-18-29(39-25-9-13-37(2)14-10-25)28(17-26(27)31)36-30(38)16-22-7-11-33-12-8-22/h1,4-6,15-18,20,25,33H,7-14H2,2H3,(H,34,35)(H,36,38).

What are the key properties of N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 520.64 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 56592389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).