2-[4-[(7R)-7'-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 155336650

About 2-[4-[(7R)-7'-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-[(7R)-7'-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 155336650) has the molecular formula C32H44N6O3S and a molecular weight of 592.81 g/mol. Its IUPAC name is 2-[4-[(7R)-7'-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-[(7R)-7'-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: 155336650
• Molecular Formula: C32H44N6O3S
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.32
• IUPAC Name: 2-[4-[(7R)-7'-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)Cc2ccc(C)cc2CS4)CC1CC#N
• InChI: InChI=1S/C32H44N6O3S/c1-4-27(39)38-15-14-37(18-24(38)10-12-33)30-26-9-11-32(17-22-8-7-21(2)16-23(22)20-42-32)29(40)28(26)34-31(35-30)41-19-25-6-5-13-36(25)3/h4,7-8,16,24-26,28,30-31,34-35H,1,5-6,9-11,13-15,17-20H2,2-3H3/t24?,25?,26?,28?,30?,31?,32-/m1/s1
• InChIKey: NUZIZDUQQGNGIB-REQPVCPBSA-N
• XLogP: 2.40
• 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	2.40
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-[(7R)-7'-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-[(7R)-7'-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 155336650) is 2-[4-[(7R)-7'-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-[(7R)-7'-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-[(7R)-7'-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)Cc2ccc(C)cc2CS4)CC1CC#N.

What is the InChIKey of 2-[4-[(7R)-7'-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 NUZIZDUQQGNGIB-REQPVCPBSA-N. The full InChI is InChI=1S/C32H44N6O3S/c1-4-27(39)38-15-14-37(18-24(38)10-12-33)30-26-9-11-32(17-22-8-7-21(2)16-23(22)20-42-32)29(40)28(26)34-31(35-30)41-19-25-6-5-13-36(25)3/h4,7-8,16,24-26,28,30-31,34-35H,1,5-6,9-11,13-15,17-20H2,2-3H3/t24?,25?,26?,28?,30?,31?,32-/m1/s1.

What are the key properties of 2-[4-[(7R)-7'-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-[(7R)-7'-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 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7R)-7'-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 155336650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).