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

C32H45N7O3 — CID 155336295

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

2-[(2S)-4-[(7S)-2'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-isoquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336295) has the molecular formula C32H45N7O3 and a molecular weight of 575.76 g/mol. Its IUPAC name is 2-[(2S)-4-[(7S)-2'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-isoquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(7S)-2'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-isoquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336295
• Molecular Formula: C32H45N7O3
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.36
• IUPAC Name: 2-[(2S)-4-[(7S)-2'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-isoquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OC[C@@H]3CCCN3C)NC3C[C@]4(CCC32)Cc2ccccc2C(=O)N4C)C[C@@H]1CC#N
• InChI: InChI=1S/C32H45N7O3/c1-4-28(40)39-17-16-38(20-23(39)12-14-33)29-26-11-13-32(18-22-8-5-6-10-25(22)30(41)37(32)3)19-27(26)34-31(35-29)42-21-24-9-7-15-36(24)2/h4-6,8,10,23-24,26-27,29,31,34-35H,1,7,9,11-13,15-21H2,2-3H3/t23-,24-,26?,27?,29?,31?,32-/m0/s1
• InChIKey: VQISYUVUGFVRDB-WHDLFPDVSA-N
• XLogP: 1.75
• TPSA: 104.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	1.75
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)-2'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-isoquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(7S)-2'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-isoquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336295) is 2-[(2S)-4-[(7S)-2'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-isoquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[(7S)-2'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-isoquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OC[C@@H]3CCCN3C)NC3C[C@]4(CCC32)Cc2ccccc2C(=O)N4C)C[C@@H]1CC#N.

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

The InChIKey is VQISYUVUGFVRDB-WHDLFPDVSA-N. The full InChI is InChI=1S/C32H45N7O3/c1-4-28(40)39-17-16-38(20-23(39)12-14-33)29-26-11-13-32(18-22-8-5-6-10-25(22)30(41)37(32)3)19-27(26)34-31(35-29)42-21-24-9-7-15-36(24)2/h4-6,8,10,23-24,26-27,29,31,34-35H,1,7,9,11-13,15-21H2,2-3H3/t23-,24-,26?,27?,29?,31?,32-/m0/s1.

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

2-[(2S)-4-[(7S)-2'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-isoquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 575.76 g/mol, XLogP of 1.75, 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)-2'-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-4H-isoquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).