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

C38H54N6O3S — CID 155336316

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

2-[4-[(7S)-3-cycloheptyl-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,4,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336316) has the molecular formula C38H54N6O3S and a molecular weight of 674.96 g/mol. Its IUPAC name is 2-[4-[(7S)-3-cycloheptyl-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,4,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7S)-3-cycloheptyl-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,4,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336316
• Molecular Formula: C38H54N6O3S
• Molecular Weight: 674.96 g/mol
• Exact Mass: 674.40
• IUPAC Name: 2-[4-[(7S)-3-cycloheptyl-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,4,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2C3CC[C@]4(Cc5ccc(C)cc5S4)C(=O)C3NC(OCC3CCCN3C)N2C2CCCCCC2)CC1CC#N
• InChI: InChI=1S/C38H54N6O3S/c1-4-33(45)43-21-20-42(24-29(43)16-18-39)36-31-15-17-38(23-27-14-13-26(2)22-32(27)48-38)35(46)34(31)40-37(47-25-30-12-9-19-41(30)3)44(36)28-10-7-5-6-8-11-28/h4,13-14,22,28-31,34,36-37,40H,1,5-12,15-17,19-21,23-25H2,2-3H3/t29?,30?,31?,34?,36?,37?,38-/m0/s1
• InChIKey: QOEDQROJCZPCDL-PDNDIFQTSA-N
• XLogP: 4.69
• TPSA: 92.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.96
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
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)-3-cycloheptyl-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,4,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7S)-3-cycloheptyl-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,4,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336316) is 2-[4-[(7S)-3-cycloheptyl-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,4,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(7S)-3-cycloheptyl-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,4,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2C3CC[C@]4(Cc5ccc(C)cc5S4)C(=O)C3NC(OCC3CCCN3C)N2C2CCCCCC2)CC1CC#N.

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

The InChIKey is QOEDQROJCZPCDL-PDNDIFQTSA-N. The full InChI is InChI=1S/C38H54N6O3S/c1-4-33(45)43-21-20-42(24-29(43)16-18-39)36-31-15-17-38(23-27-14-13-26(2)22-32(27)48-38)35(46)34(31)40-37(47-25-30-12-9-19-41(30)3)44(36)28-10-7-5-6-8-11-28/h4,13-14,22,28-31,34,36-37,40H,1,5-12,15-17,19-21,23-25H2,2-3H3/t29?,30?,31?,34?,36?,37?,38-/m0/s1.

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

2-[4-[(7S)-3-cycloheptyl-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,4,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 674.96 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-3-cycloheptyl-6'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,4,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).