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

C37H52N6O3S — CID 167092768

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

2-[4-[(7S)-4-cycloheptyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167092768) has the molecular formula C37H52N6O3S and a molecular weight of 660.93 g/mol. Its IUPAC name is 2-[4-[(7S)-4-cycloheptyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4a,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)-4-cycloheptyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167092768
• Molecular Formula: C37H52N6O3S
• Molecular Weight: 660.93 g/mol
• Exact Mass: 660.38
• IUPAC Name: 2-[4-[(7S)-4-cycloheptyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4a,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(C2(C3CCCCCC3)NC(OCC3CCCN3C)NC3C(=O)[C@]4(CCC32)Cc2ccccc2S4)CC1CC#N
• InChI: InChI=1S/C37H52N6O3S/c1-3-32(44)43-22-21-42(24-28(43)17-19-38)37(27-12-6-4-5-7-13-27)30-16-18-36(23-26-11-8-9-15-31(26)47-36)34(45)33(30)39-35(40-37)46-25-29-14-10-20-41(29)2/h3,8-9,11,15,27-30,33,35,39-40H,1,4-7,10,12-14,16-18,20-25H2,2H3/t28?,29?,30?,33?,35?,36-,37?/m0/s1
• InChIKey: YCKISXNQQJIJDJ-QECGOOKQSA-N
• XLogP: 4.29
• TPSA: 100.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.93
LogP ≤ 5	4.29
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-cycloheptyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4a,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)-4-cycloheptyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-quinazoline-7,2'-3H-1-benzothiophene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167092768) is 2-[4-[(7S)-4-cycloheptyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4a,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)-4-cycloheptyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4a,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)-4-cycloheptyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4a,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(C2(C3CCCCCC3)NC(OCC3CCCN3C)NC3C(=O)[C@]4(CCC32)Cc2ccccc2S4)CC1CC#N.

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

The InChIKey is YCKISXNQQJIJDJ-QECGOOKQSA-N. The full InChI is InChI=1S/C37H52N6O3S/c1-3-32(44)43-22-21-42(24-28(43)17-19-38)37(27-12-6-4-5-7-13-27)30-16-18-36(23-26-11-8-9-15-31(26)47-36)34(45)33(30)39-35(40-37)46-25-29-14-10-20-41(29)2/h3,8-9,11,15,27-30,33,35,39-40H,1,4-7,10,12-14,16-18,20-25H2,2H3/t28?,29?,30?,33?,35?,36-,37?/m0/s1.

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

2-[4-[(7S)-4-cycloheptyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4a,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 660.93 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-4-cycloheptyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[2,3,4a,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 167092768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).