2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

C32H42N8O — CID 163270686

About 2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163270686) has the molecular formula C32H42N8O and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 163270686
• Molecular Formula: C32H42N8O
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.35
• IUPAC Name: 2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CC=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CCC(N2CCCc4ccccc42)C3)CC1CC#N
• InChI: InChI=1S/C32H42N8O/c1-4-8-30(41)40-18-17-37(20-25(40)14-15-33)31-27-13-12-24(39-16-7-10-23-9-5-6-11-29(23)39)19-28(27)34-32(35-31)38-21-26(22-38)36(2)3/h4-6,8-9,11,24-26H,7,10,12-14,16-22H2,1-3H3
• InChIKey: QCWDAQWGLFVIBH-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 82.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	3.04
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 2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (CID 163270686) is 2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is CC=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CCC(N2CCCc4ccccc42)C3)CC1CC#N.

What is the InChIKey of 2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is QCWDAQWGLFVIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O/c1-4-8-30(41)40-18-17-37(20-25(40)14-15-33)31-27-13-12-24(39-16-7-10-23-9-5-6-11-29(23)39)19-28(27)34-32(35-31)38-21-26(22-38)36(2)3/h4-6,8-9,11,24-26H,7,10,12-14,16-22H2,1-3H3.

What are the key properties of 2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 554.74 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-but-2-enoyl-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).