2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H44N6O3S — CID 155336225

About 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336225) has the molecular formula C32H44N6O3S and a molecular weight of 592.81 g/mol. Its IUPAC name is 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336225
• Molecular Formula: C32H44N6O3S
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.32
• IUPAC Name: 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)SCc2ccccc2C4C)CC1CC#N
• InChI: InChI=1S/C32H44N6O3S/c1-4-27(39)38-17-16-37(18-23(38)12-14-33)30-26-11-13-32(21(2)25-10-6-5-8-22(25)20-42-32)29(40)28(26)34-31(35-30)41-19-24-9-7-15-36(24)3/h4-6,8,10,21,23-24,26,28,30-31,34-35H,1,7,9,11-13,15-20H2,2-3H3/t21?,23?,24?,26?,28?,30?,31?,32-/m0/s1
• InChIKey: NEQXXNUKSVGDFZ-PLGYKXSJSA-N
• XLogP: 2.65
• TPSA: 100.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.81
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
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-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336225) is 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)SCc2ccccc2C4C)CC1CC#N.

What is the InChIKey of 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is NEQXXNUKSVGDFZ-PLGYKXSJSA-N. The full InChI is InChI=1S/C32H44N6O3S/c1-4-27(39)38-17-16-37(18-23(38)12-14-33)30-26-11-13-32(21(2)25-10-6-5-8-22(25)20-42-32)29(40)28(26)34-31(35-30)41-19-24-9-7-15-36(24)3/h4-6,8,10,21,23-24,26,28,30-31,34-35H,1,7,9,11-13,15-20H2,2-3H3/t21?,23?,24?,26?,28?,30?,31?,32-/m0/s1.

What are the key properties of 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 592.81 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).