2-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C38H55ClN6O3 — CID 155336906

About 2-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336906) has the molecular formula C38H55ClN6O3 and a molecular weight of 679.35 g/mol. Its IUPAC name is 2-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336906
• Molecular Formula: C38H55ClN6O3
• Molecular Weight: 679.35 g/mol
• Exact Mass: 678.40
• IUPAC Name: 2-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OC[C@H]3CCCN3C)NC3(C4CCCCCC4)C[C@@]4(CCc5c(Cl)cc(O)cc54)CCC23)C[C@H]1CC#N
• InChI: InChI=1S/C38H55ClN6O3/c1-3-34(47)45-20-19-44(23-27(45)14-17-40)35-31-13-16-37(15-12-30-32(37)21-29(46)22-33(30)39)25-38(31,26-9-6-4-5-7-10-26)42-36(41-35)48-24-28-11-8-18-43(28)2/h3,21-22,26-28,31,35-36,41-42,46H,1,4-16,18-20,23-25H2,2H3/t27-,28-,31?,35?,36?,37-,38?/m1/s1
• InChIKey: URVIDMBXYBDFKA-FYFNGTSYSA-N
• XLogP: 5.26
• TPSA: 104.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.35
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
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-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336906) is 2-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OC[C@H]3CCCN3C)NC3(C4CCCCCC4)C[C@@]4(CCc5c(Cl)cc(O)cc54)CCC23)C[C@H]1CC#N.

What is the InChIKey of 2-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is URVIDMBXYBDFKA-FYFNGTSYSA-N. The full InChI is InChI=1S/C38H55ClN6O3/c1-3-34(47)45-20-19-44(23-27(45)14-17-40)35-31-13-16-37(15-12-30-32(37)21-29(46)22-33(30)39)25-38(31,26-9-6-4-5-7-10-26)42-36(41-35)48-24-28-11-8-18-43(28)2/h3,21-22,26-28,31,35-36,41-42,46H,1,4-16,18-20,23-25H2,2H3/t27-,28-,31?,35?,36?,37-,38?/m1/s1.

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

2-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 679.35 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[(7S)-7'-chloro-8a-cycloheptyl-5'-hydroxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2,3,4,4a,5,6,8-octahydroquinazoline-7,3'-1,2-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).