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

C32H46N6O2S — CID 155336221

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

2-[4-[(3S)-1-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336221) has the molecular formula C32H46N6O2S and a molecular weight of 578.83 g/mol. Its IUPAC name is 2-[4-[(3S)-1-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(3S)-1-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336221
• Molecular Formula: C32H46N6O2S
• Molecular Weight: 578.83 g/mol
• Exact Mass: 578.34
• IUPAC Name: 2-[4-[(3S)-1-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C[C@]4(CCC32)Cc2ccccc2C(C)S4)CC1CC#N
• InChI: InChI=1S/C32H46N6O2S/c1-4-29(39)38-17-16-37(20-24(38)12-14-33)30-27-11-13-32(18-23-8-5-6-10-26(23)22(2)41-32)19-28(27)34-31(35-30)40-21-25-9-7-15-36(25)3/h4-6,8,10,22,24-25,27-28,30-31,34-35H,1,7,9,11-13,15-21H2,2-3H3/t22?,24?,25?,27?,28?,30?,31?,32-/m0/s1
• InChIKey: QWDBPVVMGDHOFD-AIVDJGSYSA-N
• XLogP: 3.47
• TPSA: 83.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.83
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
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-[4-[(3S)-1-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(3S)-1-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336221) is 2-[4-[(3S)-1-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(3S)-1-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C[C@]4(CCC32)Cc2ccccc2C(C)S4)CC1CC#N.

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

The InChIKey is QWDBPVVMGDHOFD-AIVDJGSYSA-N. The full InChI is InChI=1S/C32H46N6O2S/c1-4-29(39)38-17-16-37(20-24(38)12-14-33)30-27-11-13-32(18-23-8-5-6-10-26(23)22(2)41-32)19-28(27)34-31(35-30)40-21-25-9-7-15-36(25)3/h4-6,8,10,22,24-25,27-28,30-31,34-35H,1,7,9,11-13,15-21H2,2-3H3/t22?,24?,25?,27?,28?,30?,31?,32-/m0/s1.

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

2-[4-[(3S)-1-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 578.83 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-1-methyl-2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,4-dihydroisothiochromene-3,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).