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

C31H41ClN6O3 — CID 155335969

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

2-[4-[(7R)-1'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-1,3-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155335969) has the molecular formula C31H41ClN6O3 and a molecular weight of 581.16 g/mol. Its IUPAC name is 2-[4-[(7R)-1'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-1,3-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7R)-1'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-1,3-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155335969
• Molecular Formula: C31H41ClN6O3
• Molecular Weight: 581.16 g/mol
• Exact Mass: 580.29
• IUPAC Name: 2-[4-[(7R)-1'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-1,3-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)Cc2ccccc2C4Cl)CC1CC#N
• InChI: InChI=1S/C31H41ClN6O3/c1-3-25(39)38-16-15-37(18-21(38)11-13-33)29-24-10-12-31(17-20-7-4-5-9-23(20)27(31)32)28(40)26(24)34-30(35-29)41-19-22-8-6-14-36(22)2/h3-5,7,9,21-22,24,26-27,29-30,34-35H,1,6,8,10-12,14-19H2,2H3/t21?,22?,24?,26?,27?,29?,30?,31-/m0/s1
• InChIKey: DKXZWKSLSJPJKL-BRPYYQGBSA-N
• XLogP: 2.38
• TPSA: 100.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.16
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7R)-1'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-1,3-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7R)-1'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-1,3-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155335969) is 2-[4-[(7R)-1'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-1,3-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(7R)-1'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-1,3-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)Cc2ccccc2C4Cl)CC1CC#N.

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

The InChIKey is DKXZWKSLSJPJKL-BRPYYQGBSA-N. The full InChI is InChI=1S/C31H41ClN6O3/c1-3-25(39)38-16-15-37(18-21(38)11-13-33)29-24-10-12-31(17-20-7-4-5-9-23(20)27(31)32)28(40)26(24)34-30(35-29)41-19-22-8-6-14-36(22)2/h3-5,7,9,21-22,24,26-27,29-30,34-35H,1,6,8,10-12,14-19H2,2H3/t21?,22?,24?,26?,27?,29?,30?,31-/m0/s1.

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

2-[4-[(7R)-1'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-1,3-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 581.16 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7R)-1'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-1,3-dihydroindene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155335969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).