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

C32H50N6O4S — CID 164822664

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

2-[4-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164822664) has the molecular formula C32H50N6O4S and a molecular weight of 614.86 g/mol. Its IUPAC name is 2-[4-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 164822664
• Molecular Formula: C32H50N6O4S
• Molecular Weight: 614.86 g/mol
• Exact Mass: 614.36
• IUPAC Name: 2-[4-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)SC2CCCCC2CC4OC)CC1CC#N
• InChI: InChI=1S/C32H50N6O4S/c1-4-27(39)38-17-16-37(19-22(38)12-14-33)30-24-11-13-32(26(41-3)18-21-8-5-6-10-25(21)43-32)29(40)28(24)34-31(35-30)42-20-23-9-7-15-36(23)2/h4,21-26,28,30-31,34-35H,1,5-13,15-20H2,2-3H3/t21?,22?,23?,24?,25?,26?,28?,30?,31?,32-/m0/s1
• InChIKey: JKONLNRHZJSCED-MASKMEKVSA-N
• XLogP: 2.31
• 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	614.86
LogP ≤ 5	2.31
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-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164822664) is 2-[4-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)SC2CCCCC2CC4OC)CC1CC#N.

What is the InChIKey of 2-[4-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is JKONLNRHZJSCED-MASKMEKVSA-N. The full InChI is InChI=1S/C32H50N6O4S/c1-4-27(39)38-17-16-37(19-22(38)12-14-33)30-24-11-13-32(26(41-3)18-21-8-5-6-10-25(21)43-32)29(40)28(24)34-31(35-30)42-20-23-9-7-15-36(23)2/h4,21-26,28,30-31,34-35H,1,5-13,15-20H2,2-3H3/t21?,22?,23?,24?,25?,26?,28?,30?,31?,32-/m0/s1.

What are the key properties of 2-[4-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 614.86 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-3'-methoxy-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4,4a,5,6,7,8,8a-octahydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164822664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).