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

C31H49N7O3 — CID 155335982

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

2-[(2S)-4-[(7S)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-3a,4,5,6,7,7a-hexahydroindole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155335982) has the molecular formula C31H49N7O3 and a molecular weight of 567.78 g/mol. Its IUPAC name is 2-[(2S)-4-[(7S)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-3a,4,5,6,7,7a-hexahydroindole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(7S)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-3a,4,5,6,7,7a-hexahydroindole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155335982
• Molecular Formula: C31H49N7O3
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.39
• IUPAC Name: 2-[(2S)-4-[(7S)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-3a,4,5,6,7,7a-hexahydroindole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OC[C@@H]3CCCN3C)NC3C[C@]4(CCC32)C(=O)N(C)C2CCCCC24)C[C@@H]1CC#N
• InChI: InChI=1S/C31H49N7O3/c1-4-27(39)38-17-16-37(19-21(38)12-14-32)28-23-11-13-31(24-9-5-6-10-26(24)36(3)29(31)40)18-25(23)33-30(34-28)41-20-22-8-7-15-35(22)2/h4,21-26,28,30,33-34H,1,5-13,15-20H2,2-3H3/t21-,22-,23?,24?,25?,26?,28?,30?,31-/m0/s1
• InChIKey: FPURWLWGJYIWNC-JYSCKYIHSA-N
• XLogP: 1.70
• TPSA: 104.18 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	567.78
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
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-[(2S)-4-[(7S)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-3a,4,5,6,7,7a-hexahydroindole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(7S)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-3a,4,5,6,7,7a-hexahydroindole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155335982) is 2-[(2S)-4-[(7S)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-3a,4,5,6,7,7a-hexahydroindole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[(7S)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-3a,4,5,6,7,7a-hexahydroindole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OC[C@@H]3CCCN3C)NC3C[C@]4(CCC32)C(=O)N(C)C2CCCCC24)C[C@@H]1CC#N.

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

The InChIKey is FPURWLWGJYIWNC-JYSCKYIHSA-N. The full InChI is InChI=1S/C31H49N7O3/c1-4-27(39)38-17-16-37(19-21(38)12-14-32)28-23-11-13-31(24-9-5-6-10-26(24)36(3)29(31)40)18-25(23)33-30(34-28)41-20-22-8-7-15-35(22)2/h4,21-26,28,30,33-34H,1,5-13,15-20H2,2-3H3/t21-,22-,23?,24?,25?,26?,28?,30?,31-/m0/s1.

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

2-[(2S)-4-[(7S)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-3a,4,5,6,7,7a-hexahydroindole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 567.78 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(7S)-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-3a,4,5,6,7,7a-hexahydroindole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155335982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).