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

C40H58N6O3S — CID 155335878

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

2-[4-[(7S)-8a-cyclooctyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155335878) has the molecular formula C40H58N6O3S and a molecular weight of 703.01 g/mol. Its IUPAC name is 2-[4-[(7S)-8a-cyclooctyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7S)-8a-cyclooctyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155335878
• Molecular Formula: C40H58N6O3S
• Molecular Weight: 703.01 g/mol
• Exact Mass: 702.43
• IUPAC Name: 2-[4-[(7S)-8a-cyclooctyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3(C4CCCCCCC4)C(=O)[C@@]4(CCc5cccc(C)c5S4)CCC23)CC1CC#N
• InChI: InChI=1S/C40H58N6O3S/c1-4-34(47)46-25-24-45(26-31(46)19-22-41)36-33-18-21-39(20-17-29-13-10-12-28(2)35(29)50-39)37(48)40(33,30-14-8-6-5-7-9-15-30)43-38(42-36)49-27-32-16-11-23-44(32)3/h4,10,12-13,30-33,36,38,42-43H,1,5-9,11,14-21,23-27H2,2-3H3/t31?,32?,33?,36?,38?,39-,40?/m1/s1
• InChIKey: LPHOUSLAUPMTHA-KKKJEFFLSA-N
• XLogP: 5.38
• TPSA: 100.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.01
LogP ≤ 5	5.38
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)-8a-cyclooctyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7S)-8a-cyclooctyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155335878) is 2-[4-[(7S)-8a-cyclooctyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(7S)-8a-cyclooctyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3(C4CCCCCCC4)C(=O)[C@@]4(CCc5cccc(C)c5S4)CCC23)CC1CC#N.

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

The InChIKey is LPHOUSLAUPMTHA-KKKJEFFLSA-N. The full InChI is InChI=1S/C40H58N6O3S/c1-4-34(47)46-25-24-45(26-31(46)19-22-41)36-33-18-21-39(20-17-29-13-10-12-28(2)35(29)50-39)37(48)40(33,30-14-8-6-5-7-9-15-30)43-38(42-36)49-27-32-16-11-23-44(32)3/h4,10,12-13,30-33,36,38,42-43H,1,5-9,11,14-21,23-27H2,2-3H3/t31?,32?,33?,36?,38?,39-,40?/m1/s1.

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

2-[4-[(7S)-8a-cyclooctyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 703.01 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-8a-cyclooctyl-8'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4,4a,5,6-hexahydro-1H-quinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155335878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).