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

C30H39N7O2 — CID 156898437

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

2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156898437) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156898437
• Molecular Formula: C30H39N7O2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.32
• IUPAC Name: 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c2CCC(N2CCCc4ccccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H39N7O2/c1-4-28(38)37-17-16-35(21-24(37)13-14-31)29-25-12-11-23(36-15-7-9-22-8-5-6-10-27(22)36)20-26(25)32-30(33-29)39-19-18-34(2)3/h4-6,8,10,23-24H,1,7,9,11-13,15-21H2,2-3H3/t23?,24-/m0/s1
• InChIKey: UGIIPFPXEIJQMK-CGAIIQECSA-N
• XLogP: 2.84
• 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	2.84
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-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156898437) is 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

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

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

The InChIKey is UGIIPFPXEIJQMK-CGAIIQECSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-4-28(38)37-17-16-35(21-24(37)13-14-31)29-25-12-11-23(36-15-7-9-22-8-5-6-10-27(22)36)20-26(25)32-30(33-29)39-19-18-34(2)3/h4-6,8,10,23-24H,1,7,9,11-13,15-21H2,2-3H3/t23?,24-/m0/s1.

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

2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-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 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(dimethylamino)ethoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156898437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).