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

C32H44N6O3S — CID 155336012

About 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-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-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336012) 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-7,2'-3,4-dihydrothiochromene]-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-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336012
• 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-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@]4(CCC32)CC(C)c2ccccc2S4)CC1CC#N
• InChI: InChI=1S/C32H44N6O3S/c1-4-27(39)38-17-16-37(19-22(38)12-14-33)30-25-11-13-32(18-21(2)24-9-5-6-10-26(24)42-32)29(40)28(25)34-31(35-30)41-20-23-8-7-15-36(23)3/h4-6,9-10,21-23,25,28,30-31,34-35H,1,7-8,11-13,15-20H2,2-3H3/t21?,22?,23?,25?,28?,30?,31?,32-/m0/s1
• InChIKey: DTOIROCTKFGGAC-TYLPQPBSSA-N
• XLogP: 2.90
• 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	2.90
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-7,2'-3,4-dihydrothiochromene]-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-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336012) is 2-[4-[(7S)-4'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-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-7,2'-3,4-dihydrothiochromene]-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-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@]4(CCC32)CC(C)c2ccccc2S4)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-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is DTOIROCTKFGGAC-TYLPQPBSSA-N. The full InChI is InChI=1S/C32H44N6O3S/c1-4-27(39)38-17-16-37(19-22(38)12-14-33)30-25-11-13-32(18-21(2)24-9-5-6-10-26(24)42-32)29(40)28(25)34-31(35-30)41-20-23-8-7-15-36(23)3/h4-6,9-10,21-23,25,28,30-31,34-35H,1,7-8,11-13,15-20H2,2-3H3/t21?,22?,23?,25?,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-7,2'-3,4-dihydrothiochromene]-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-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 592.81 g/mol, XLogP of 2.90, 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-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).