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

C33H53N7O4 — CID 164822647

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

2-[4-[(7S)-5'-methoxy-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164822647) has the molecular formula C33H53N7O4 and a molecular weight of 611.83 g/mol. Its IUPAC name is 2-[4-[(7S)-5'-methoxy-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7S)-5'-methoxy-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 164822647
• Molecular Formula: C33H53N7O4
• Molecular Weight: 611.83 g/mol
• Exact Mass: 611.42
• IUPAC Name: 2-[4-[(7S)-5'-methoxy-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)CC2C(OC)CCCC2N(C)C4)CC1CC#N
• InChI: InChI=1S/C33H53N7O4/c1-5-28(41)40-17-16-39(19-22(40)12-14-34)31-24-11-13-33(18-25-26(38(3)21-33)9-6-10-27(25)43-4)30(42)29(24)35-32(36-31)44-20-23-8-7-15-37(23)2/h5,22-27,29,31-32,35-36H,1,6-13,15-21H2,2-4H3/t22?,23?,24?,25?,26?,27?,29?,31?,32?,33-/m0/s1
• InChIKey: GFSCXFBTQCQCPQ-XBHRAORYSA-N
• XLogP: 1.37
• TPSA: 113.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.83
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(7S)-5'-methoxy-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164822647) is 2-[4-[(7S)-5'-methoxy-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(7S)-5'-methoxy-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)CC2C(OC)CCCC2N(C)C4)CC1CC#N.

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

The InChIKey is GFSCXFBTQCQCPQ-XBHRAORYSA-N. The full InChI is InChI=1S/C33H53N7O4/c1-5-28(41)40-17-16-39(19-22(40)12-14-34)31-24-11-13-33(18-25-26(38(3)21-33)9-6-10-27(25)43-4)30(42)29(24)35-32(36-31)44-20-23-8-7-15-37(23)2/h5,22-27,29,31-32,35-36H,1,6-13,15-21H2,2-4H3/t22?,23?,24?,25?,26?,27?,29?,31?,32?,33-/m0/s1.

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

2-[4-[(7S)-5'-methoxy-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 611.83 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-5'-methoxy-1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-2,4,4a,5,6,7,8,8a-octahydroquinoline]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164822647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).