2-[4-[(7R)-7'-chloro-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

C32H50ClN7O3 — CID 164822613

About 2-[4-[(7R)-7'-chloro-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-[(7R)-7'-chloro-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 164822613) has the molecular formula C32H50ClN7O3 and a molecular weight of 616.25 g/mol. Its IUPAC name is 2-[4-[(7R)-7'-chloro-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-[(7R)-7'-chloro-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: 164822613
• Molecular Formula: C32H50ClN7O3
• Molecular Weight: 616.25 g/mol
• Exact Mass: 615.37
• IUPAC Name: 2-[4-[(7R)-7'-chloro-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)CC2CCC(Cl)CC2N(C)C4)CC1CC#N
• InChI: InChI=1S/C32H50ClN7O3/c1-4-27(41)40-15-14-39(18-23(40)10-12-34)30-25-9-11-32(17-21-7-8-22(33)16-26(21)38(3)20-32)29(42)28(25)35-31(36-30)43-19-24-6-5-13-37(24)2/h4,21-26,28,30-31,35-36H,1,5-11,13-20H2,2-3H3/t21?,22?,23?,24?,25?,26?,28?,30?,31?,32-/m1/s1
• InChIKey: KYLQRPQHIUSVOU-XFLLMMKSSA-N
• XLogP: 1.96
• TPSA: 104.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.25
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-7'-chloro-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-[(7R)-7'-chloro-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 164822613) is 2-[4-[(7R)-7'-chloro-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-[(7R)-7'-chloro-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-[(7R)-7'-chloro-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)CC2CCC(Cl)CC2N(C)C4)CC1CC#N.

What is the InChIKey of 2-[4-[(7R)-7'-chloro-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 KYLQRPQHIUSVOU-XFLLMMKSSA-N. The full InChI is InChI=1S/C32H50ClN7O3/c1-4-27(41)40-15-14-39(18-23(40)10-12-34)30-25-9-11-32(17-21-7-8-22(33)16-26(21)38(3)20-32)29(42)28(25)35-31(36-30)43-19-24-6-5-13-37(24)2/h4,21-26,28,30-31,35-36H,1,5-11,13-20H2,2-3H3/t21?,22?,23?,24?,25?,26?,28?,30?,31?,32-/m1/s1.

What are the key properties of 2-[4-[(7R)-7'-chloro-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-[(7R)-7'-chloro-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 616.25 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7R)-7'-chloro-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 164822613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).