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

C32H44N6O4S — CID 155336129

About 2-[4-[(7R)-7'-methoxy-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'-methoxy-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 155336129) has the molecular formula C32H44N6O4S and a molecular weight of 608.81 g/mol. Its IUPAC name is 2-[4-[(7R)-7'-methoxy-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'-methoxy-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: 155336129
• Molecular Formula: C32H44N6O4S
• Molecular Weight: 608.81 g/mol
• Exact Mass: 608.31
• IUPAC Name: 2-[4-[(7R)-7'-methoxy-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(OC)cc2CS4)CC1CC#N
• InChI: InChI=1S/C32H44N6O4S/c1-4-27(39)38-15-14-37(18-23(38)10-12-33)30-26-9-11-32(17-21-7-8-25(41-3)16-22(21)20-43-32)29(40)28(26)34-31(35-30)42-19-24-6-5-13-36(24)2/h4,7-8,16,23-24,26,28,30-31,34-35H,1,5-6,9-11,13-15,17-20H2,2-3H3/t23?,24?,26?,28?,30?,31?,32-/m1/s1
• InChIKey: KFEIIUYPWGMUBO-VTFPUQFVSA-N
• XLogP: 2.10
• TPSA: 110.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.81
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'-methoxy-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'-methoxy-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 155336129) is 2-[4-[(7R)-7'-methoxy-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'-methoxy-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'-methoxy-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(OC)cc2CS4)CC1CC#N.

What is the InChIKey of 2-[4-[(7R)-7'-methoxy-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 KFEIIUYPWGMUBO-VTFPUQFVSA-N. The full InChI is InChI=1S/C32H44N6O4S/c1-4-27(39)38-15-14-37(18-23(38)10-12-33)30-26-9-11-32(17-21-7-8-25(41-3)16-22(21)20-43-32)29(40)28(26)34-31(35-30)42-19-24-6-5-13-36(24)2/h4,7-8,16,23-24,26,28,30-31,34-35H,1,5-6,9-11,13-15,17-20H2,2-3H3/t23?,24?,26?,28?,30?,31?,32-/m1/s1.

What are the key properties of 2-[4-[(7R)-7'-methoxy-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'-methoxy-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 608.81 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7R)-7'-methoxy-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 155336129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).