acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H41N7O2 — CID 156898296

About acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 156898296) has the molecular formula C30H41N7O2 and a molecular weight of 531.71 g/mol. Its IUPAC name is acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156898296
• Molecular Formula: C30H41N7O2
• Molecular Weight: 531.71 g/mol
• Exact Mass: 531.33
• IUPAC Name: acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c2CCC(N2CCCc4ccccc42)C3)CC1.CC#N
• InChI: InChI=1S/C28H38N6O2.C2H3N/c1-4-26(35)32-14-16-33(17-15-32)27-23-12-11-22(34-13-7-9-21-8-5-6-10-25(21)34)20-24(23)29-28(30-27)36-19-18-31(2)3;1-2-3/h4-6,8,10,22H,1,7,9,11-20H2,2-3H3;1H3
• InChIKey: ZWCCJQLAVKRZOS-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.71
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 156898296) is acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c2CCC(N2CCCc4ccccc42)C3)CC1.CC#N.

What is the InChIKey of acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is ZWCCJQLAVKRZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2.C2H3N/c1-4-26(35)32-14-16-33(17-15-32)27-23-12-11-22(34-13-7-9-21-8-5-6-10-25(21)34)20-24(23)29-28(30-27)36-19-18-31(2)3;1-2-3/h4-6,8,10,22H,1,7,9,11-20H2,2-3H3;1H3.

What are the key properties of acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 531.71 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156898296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).