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

C30H39N7O2 — CID 163270699

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

2-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(5-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270699) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(5-methyl-2,3-dihydroindol-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-(dimethylamino)ethoxy]-7-(5-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270699
• Molecular Formula: C30H39N7O2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.32
• IUPAC Name: 2-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(5-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c2CCC(N2CCc4cc(C)ccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H39N7O2/c1-5-28(38)37-15-14-35(20-24(37)10-12-31)29-25-8-7-23(36-13-11-22-18-21(2)6-9-27(22)36)19-26(25)32-30(33-29)39-17-16-34(3)4/h5-6,9,18,23-24H,1,7-8,10-11,13-17,19-20H2,2-4H3/t23?,24-/m0/s1
• InChIKey: HDBSLVRIMNYBKS-CGAIIQECSA-N
• XLogP: 2.76
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	2.76
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-[2-[2-(dimethylamino)ethoxy]-7-(5-methyl-2,3-dihydroindol-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-(dimethylamino)ethoxy]-7-(5-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270699) is 2-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(5-methyl-2,3-dihydroindol-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-(dimethylamino)ethoxy]-7-(5-methyl-2,3-dihydroindol-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-(dimethylamino)ethoxy]-7-(5-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c2CCC(N2CCc4cc(C)ccc42)C3)C[C@@H]1CC#N.

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

The InChIKey is HDBSLVRIMNYBKS-CGAIIQECSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-5-28(38)37-15-14-35(20-24(37)10-12-31)29-25-8-7-23(36-13-11-22-18-21(2)6-9-27(22)36)19-26(25)32-30(33-29)39-17-16-34(3)4/h5-6,9,18,23-24H,1,7-8,10-11,13-17,19-20H2,2-4H3/t23?,24-/m0/s1.

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

2-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(5-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 529.69 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(5-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).