2-[4-[(7R)-7'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H39ClN6O4 — CID 155336695

About 2-[4-[(7R)-7'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(7R)-7'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336695) has the molecular formula C30H39ClN6O4 and a molecular weight of 583.13 g/mol. Its IUPAC name is 2-[4-[(7R)-7'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7R)-7'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336695
• Molecular Formula: C30H39ClN6O4
• Molecular Weight: 583.13 g/mol
• Exact Mass: 582.27
• IUPAC Name: 2-[4-[(7R)-7'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)Cc2cccc(Cl)c2O4)CC1CC#N
• InChI: InChI=1S/C30H39ClN6O4/c1-3-24(38)37-15-14-36(17-20(37)10-12-32)28-22-9-11-30(16-19-6-4-8-23(31)26(19)41-30)27(39)25(22)33-29(34-28)40-18-21-7-5-13-35(21)2/h3-4,6,8,20-22,25,28-29,33-34H,1,5,7,9-11,13-18H2,2H3/t20?,21?,22?,25?,28?,29?,30-/m1/s1
• InChIKey: NIITZRXLVOLVFI-CYCRYOLQSA-N
• XLogP: 1.89
• TPSA: 110.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
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-[4-[(7R)-7'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7R)-7'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336695) is 2-[4-[(7R)-7'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(7R)-7'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)Cc2cccc(Cl)c2O4)CC1CC#N.

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

The InChIKey is NIITZRXLVOLVFI-CYCRYOLQSA-N. The full InChI is InChI=1S/C30H39ClN6O4/c1-3-24(38)37-15-14-36(17-20(37)10-12-32)28-22-9-11-30(16-19-6-4-8-23(31)26(19)41-30)27(39)25(22)33-29(34-28)40-18-21-7-5-13-35(21)2/h3-4,6,8,20-22,25,28-29,33-34H,1,5,7,9-11,13-18H2,2H3/t20?,21?,22?,25?,28?,29?,30-/m1/s1.

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

2-[4-[(7R)-7'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 583.13 g/mol, XLogP of 1.89, 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-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3H-1-benzofuran]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).