2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H38N8O2 — CID 163270327

About 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270327) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270327
• Molecular Formula: C31H38N8O2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.31
• IUPAC Name: 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(N3CCN(C)C(=O)C3)nc3c2CCC(N2CCCc4ccccc42)C3)CC1CC#N
• InChI: InChI=1S/C31H38N8O2/c1-3-28(40)39-18-17-36(20-24(39)12-13-32)30-25-11-10-23(38-14-6-8-22-7-4-5-9-27(22)38)19-26(25)33-31(34-30)37-16-15-35(2)29(41)21-37/h3-5,7,9,23-24H,1,6,8,10-12,14-21H2,2H3
• InChIKey: XXKLSRXAGQJVKN-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 99.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	2.18
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-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270327) is 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(N3CCN(C)C(=O)C3)nc3c2CCC(N2CCCc4ccccc42)C3)CC1CC#N.

What is the InChIKey of 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is XXKLSRXAGQJVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-3-28(40)39-18-17-36(20-24(39)12-13-32)30-25-11-10-23(38-14-6-8-22-7-4-5-9-27(22)38)19-26(25)33-31(34-30)37-16-15-35(2)29(41)21-37/h3-5,7,9,23-24H,1,6,8,10-12,14-21H2,2H3.

What are the key properties of 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 554.70 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methyl-3-oxopiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).