2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

C33H40F3N7O2 — CID 163270561

About 2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163270561) has the molecular formula C33H40F3N7O2 and a molecular weight of 623.72 g/mol. Its IUPAC name is 2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 163270561
• Molecular Formula: C33H40F3N7O2
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.32
• IUPAC Name: 2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCCC3)nc3c2CCC(N2CCCc4ccc(C(F)(F)F)cc42)C3)CC1CC#N
• InChI: InChI=1S/C33H40F3N7O2/c1-2-30(44)43-17-16-41(22-26(43)11-12-37)31-27-10-9-25(21-28(27)38-32(39-31)45-19-18-40-13-3-4-14-40)42-15-5-6-23-7-8-24(20-29(23)42)33(34,35)36/h2,7-8,20,25-26H,1,3-6,9-11,13-19,21-22H2
• InChIKey: BCTATLBMDWXVBL-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	4.40
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-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (CID 163270561) is 2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCN3CCCC3)nc3c2CCC(N2CCCc4ccc(C(F)(F)F)cc42)C3)CC1CC#N.

What is the InChIKey of 2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is BCTATLBMDWXVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N7O2/c1-2-30(44)43-17-16-41(22-26(43)11-12-37)31-27-10-9-25(21-28(27)38-32(39-31)45-19-18-40-13-3-4-14-40)42-15-5-6-23-7-8-24(20-29(23)42)33(34,35)36/h2,7-8,20,25-26H,1,3-6,9-11,13-19,21-22H2.

What are the key properties of 2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?

2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 623.72 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-prop-2-enoyl-4-[2-(2-pyrrolidin-1-ylethoxy)-7-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).