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

C33H44N8O2 — CID 163270238

About 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)-4-methoxypyrrolidin-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-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270238) has the molecular formula C33H44N8O2 and a molecular weight of 584.77 g/mol. Its IUPAC name is 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)-4-methoxypyrrolidin-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-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270238
• Molecular Formula: C33H44N8O2
• Molecular Weight: 584.77 g/mol
• Exact Mass: 584.36
• IUPAC Name: 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(OC)C(N(C)C)C3)nc3c2CCC(N2CCCc4ccccc42)C3)CC1CC#N
• InChI: InChI=1S/C33H44N8O2/c1-5-31(42)41-18-17-38(20-25(41)14-15-34)32-26-13-12-24(40-16-8-10-23-9-6-7-11-28(23)40)19-27(26)35-33(36-32)39-21-29(37(2)3)30(22-39)43-4/h5-7,9,11,24-25,29-30H,1,8,10,12-14,16-22H2,2-4H3
• InChIKey: KVDAGTIUNXKLRU-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 92.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.77
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[3-(dimethylamino)-4-methoxypyrrolidin-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-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270238) is 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)-4-methoxypyrrolidin-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-[3-(dimethylamino)-4-methoxypyrrolidin-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-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(N3CC(OC)C(N(C)C)C3)nc3c2CCC(N2CCCc4ccccc42)C3)CC1CC#N.

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

The InChIKey is KVDAGTIUNXKLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O2/c1-5-31(42)41-18-17-38(20-25(41)14-15-34)32-26-13-12-24(40-16-8-10-23-9-6-7-11-28(23)40)19-27(26)35-33(36-32)39-21-29(37(2)3)30(22-39)43-4/h5-7,9,11,24-25,29-30H,1,8,10,12-14,16-22H2,2-4H3.

What are the key properties of 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)-4-methoxypyrrolidin-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-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 584.77 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).