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

C40H60N6O2S — CID 155336332

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

2-[4-[(7R)-3-cyclooctyl-7'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336332) has the molecular formula C40H60N6O2S and a molecular weight of 689.03 g/mol. Its IUPAC name is 2-[4-[(7R)-3-cyclooctyl-7'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7R)-3-cyclooctyl-7'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336332
• Molecular Formula: C40H60N6O2S
• Molecular Weight: 689.03 g/mol
• Exact Mass: 688.45
• IUPAC Name: 2-[4-[(7R)-3-cyclooctyl-7'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2C3CC[C@@]4(CCc5ccc(C)cc5S4)CC3NC(OCC3CCCN3C)N2C2CCCCCCC2)CC1CC#N
• InChI: InChI=1S/C40H60N6O2S/c1-4-37(47)45-24-23-44(27-32(45)18-21-41)38-34-17-20-40(19-16-30-15-14-29(2)25-36(30)49-40)26-35(34)42-39(48-28-33-13-10-22-43(33)3)46(38)31-11-8-6-5-7-9-12-31/h4,14-15,25,31-35,38-39,42H,1,5-13,16-20,22-24,26-28H2,2-3H3/t32?,33?,34?,35?,38?,39?,40-/m0/s1
• InChIKey: DMBSITUIYZDXKP-YETCXKGCSA-N
• XLogP: 6.29
• TPSA: 75.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.03
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
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-[(7R)-3-cyclooctyl-7'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7R)-3-cyclooctyl-7'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336332) is 2-[4-[(7R)-3-cyclooctyl-7'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(7R)-3-cyclooctyl-7'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2C3CC[C@@]4(CCc5ccc(C)cc5S4)CC3NC(OCC3CCCN3C)N2C2CCCCCCC2)CC1CC#N.

What is the InChIKey of 2-[4-[(7R)-3-cyclooctyl-7'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is DMBSITUIYZDXKP-YETCXKGCSA-N. The full InChI is InChI=1S/C40H60N6O2S/c1-4-37(47)45-24-23-44(27-32(45)18-21-41)38-34-17-20-40(19-16-30-15-14-29(2)25-36(30)49-40)26-35(34)42-39(48-28-33-13-10-22-43(33)3)46(38)31-11-8-6-5-7-9-12-31/h4,14-15,25,31-35,38-39,42H,1,5-13,16-20,22-24,26-28H2,2-3H3/t32?,33?,34?,35?,38?,39?,40-/m0/s1.

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

2-[4-[(7R)-3-cyclooctyl-7'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 689.03 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7R)-3-cyclooctyl-7'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[1,2,4,4a,5,6,8,8a-octahydroquinazoline-7,2'-3,4-dihydrothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).