2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C29H35N7O2 — CID 163270587

About 2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270587) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270587
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(OC)C3)nc3c2CC[C@@H](N2CCc4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C29H35N7O2/c1-3-27(37)36-15-14-33(17-22(36)10-12-30)28-24-9-8-21(35-13-11-20-6-4-5-7-26(20)35)16-25(24)31-29(32-28)34-18-23(19-34)38-2/h3-7,21-23H,1,8-11,13-19H2,2H3/t21-,22+/m1/s1
• InChIKey: HIVKPNMUSLARKO-YADHBBJMSA-N
• XLogP: 2.35
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	2.35
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-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270587) is 2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-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-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(N3CC(OC)C3)nc3c2CC[C@@H](N2CCc4ccccc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is HIVKPNMUSLARKO-YADHBBJMSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-3-27(37)36-15-14-33(17-22(36)10-12-30)28-24-9-8-21(35-13-11-20-6-4-5-7-26(20)35)16-25(24)31-29(32-28)34-18-23(19-34)38-2/h3-7,21-23H,1,8-11,13-19H2,2H3/t21-,22+/m1/s1.

What are the key properties of 2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 513.65 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(7R)-7-(2,3-dihydroindol-1-yl)-2-(3-methoxyazetidin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).