2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H36N8O4 — CID 163270354

About 2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270354) has the molecular formula C30H36N8O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is 2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270354
• Molecular Formula: C30H36N8O4
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.29
• IUPAC Name: 2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c2CCC(n2c(=O)[nH]c4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H36N8O4/c1-2-27(39)37-12-11-36(20-22(37)9-10-31)28-23-8-7-21(38-26-6-4-3-5-24(26)33-30(38)40)19-25(23)32-29(34-28)42-18-15-35-13-16-41-17-14-35/h2-6,21-22H,1,7-9,11-20H2,(H,33,40)/t21?,22-/m0/s1
• InChIKey: XWZQVJSRCHMQCV-KEKNWZKVSA-N
• XLogP: 1.68
• TPSA: 132.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270354) is 2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c2CCC(n2c(=O)[nH]c4ccccc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is XWZQVJSRCHMQCV-KEKNWZKVSA-N. The full InChI is InChI=1S/C30H36N8O4/c1-2-27(39)37-12-11-36(20-22(37)9-10-31)28-23-8-7-21(38-26-6-4-3-5-24(26)33-30(38)40)19-25(23)32-29(34-28)42-18-15-35-13-16-41-17-14-35/h2-6,21-22H,1,7-9,11-20H2,(H,33,40)/t21?,22-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 572.67 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-(2-morpholin-4-ylethoxy)-7-(2-oxo-3H-benzimidazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).