2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile

C31H41N7O2 — CID 162736823

About 2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile

2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 162736823) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 162736823
• Molecular Formula: C31H41N7O2
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.33
• IUPAC Name: 2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
• SMILES: C=CC(O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC2(CNc4ccccc4C2)C3)CC1CC#N
• InChI: InChI=1S/C31H41N7O2/c1-3-28(39)38-16-15-37(19-23(38)11-13-32)29-25-10-12-31(17-22-7-4-5-9-26(22)33-21-31)18-27(25)34-30(35-29)40-20-24-8-6-14-36(24)2/h3-5,7,9,23-24,28,33,39H,1,6,8,10-12,14-21H2,2H3
• InChIKey: CLBXKNAFKLDXHC-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 100.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile (CID 162736823) is 2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile is C=CC(O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC2(CNc4ccccc4C2)C3)CC1CC#N.

What is the InChIKey of 2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

The InChIKey is CLBXKNAFKLDXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-3-28(39)38-16-15-37(19-23(38)11-13-32)29-25-10-12-31(17-22-7-4-5-9-26(22)33-21-31)18-27(25)34-30(35-29)40-20-24-8-6-14-36(24)2/h3-5,7,9,23-24,28,33,39H,1,6,8,10-12,14-21H2,2H3.

What are the key properties of 2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?

2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 543.72 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-hydroxyprop-2-enyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-quinoline-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 162736823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).