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

C31H43N7O4 — CID 155726816

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

2-[(2S)-4-[(7R)-5'-hydroxy-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155726816) has the molecular formula C31H43N7O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is 2-[(2S)-4-[(7R)-5'-hydroxy-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(7R)-5'-hydroxy-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155726816
• Molecular Formula: C31H43N7O4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.34
• IUPAC Name: 2-[(2S)-4-[(7R)-5'-hydroxy-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-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)c2ccc(O)cc24)C[C@@H]1CC#N
• InChI: InChI=1S/C31H43N7O4/c1-4-27(40)38-15-14-37(18-20(38)10-12-32)28-23-9-11-31(24-16-22(39)7-8-26(24)36(3)29(31)41)17-25(23)33-30(34-28)42-19-21-6-5-13-35(21)2/h4,7-8,16,20-21,23,25,28,30,33-34,39H,1,5-6,9-11,13-15,17-19H2,2-3H3/t20-,21-,23?,25?,28?,30?,31+/m0/s1
• InChIKey: DJXBNMINGNXZPA-NAAYCLDGSA-N
• XLogP: 1.30
• TPSA: 124.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
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-[(2S)-4-[(7R)-5'-hydroxy-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(7R)-5'-hydroxy-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155726816) is 2-[(2S)-4-[(7R)-5'-hydroxy-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[(7R)-5'-hydroxy-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-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)c2ccc(O)cc24)C[C@@H]1CC#N.

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

The InChIKey is DJXBNMINGNXZPA-NAAYCLDGSA-N. The full InChI is InChI=1S/C31H43N7O4/c1-4-27(40)38-15-14-37(18-20(38)10-12-32)28-23-9-11-31(24-16-22(39)7-8-26(24)36(3)29(31)41)17-25(23)33-30(34-28)42-19-21-6-5-13-35(21)2/h4,7-8,16,20-21,23,25,28,30,33-34,39H,1,5-6,9-11,13-15,17-19H2,2-3H3/t20-,21-,23?,25?,28?,30?,31+/m0/s1.

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

2-[(2S)-4-[(7R)-5'-hydroxy-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 577.73 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(7R)-5'-hydroxy-1'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-indole]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155726816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).