3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone

C32H37N5O2 — CID 10196209

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone (PubChem CID 10196209) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone
• PubChem CID: 10196209
• Molecular Formula: C32H37N5O2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.29
• IUPAC Name: 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone
• SMILES: C#Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)ccc1C(=O)N1CCCC2CCCCC21
• InChI: InChI=1S/C32H37N5O2/c1-3-22-20-24(13-14-26(22)32(38)37-17-7-9-23-8-4-5-11-28(23)37)35-31-30-27(33-21-34-31)10-6-12-29(30)39-25-15-18-36(2)19-16-25/h1,6,10,12-14,20-21,23,25,28H,4-5,7-9,11,15-19H2,2H3,(H,33,34,35)
• InChIKey: JTYRPYCCKFYWRC-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone?

The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone (CID 10196209) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone.

What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone?

The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone is C#Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)ccc1C(=O)N1CCCC2CCCCC21.

What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone?

The InChIKey is JTYRPYCCKFYWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-3-22-20-24(13-14-26(22)32(38)37-17-7-9-23-8-4-5-11-28(23)37)35-31-30-27(33-21-34-31)10-6-12-29(30)39-25-15-18-36(2)19-16-25/h1,6,10,12-14,20-21,23,25,28H,4-5,7-9,11,15-19H2,2H3,(H,33,34,35).

What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone?

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone has a molecular weight of 523.68 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone is sourced from PubChem (CID 10196209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).