(5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

C34H27N5O4 — CID 139198916

About (5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one

(5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (PubChem CID 139198916) has the molecular formula C34H27N5O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is (5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.

Molecular Properties

• Compound Name: (5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
• PubChem CID: 139198916
• Molecular Formula: C34H27N5O4
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.21
• IUPAC Name: (5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
• SMILES: O=C1Nc2ccccc2[C@@]12[C@H](c1nc3ccccc3c(=O)n1-c1ccccc1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN12
• InChI: InChI=1S/C34H27N5O4/c40-32-24-11-4-6-13-26(24)35-31(38(32)22-9-2-1-3-10-22)30-29(21-16-18-23(19-17-21)39(42)43)28-15-8-20-37(28)34(30)25-12-5-7-14-27(25)36-33(34)41/h1-7,9-14,16-19,28-30H,8,15,20H2,(H,36,41)/t28-,29-,30-,34+/m0/s1
• InChIKey: FOHKXHXNHCJZIM-YUAOJYLXSA-N
• XLogP: 5.49
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?

The IUPAC name of (5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one (CID 139198916) is (5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one.

What is the SMILES notation for (5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?

The canonical SMILES for (5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is O=C1Nc2ccccc2[C@@]12[C@H](c1nc3ccccc3c(=O)n1-c1ccccc1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN12.

What is the InChIKey of (5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?

The InChIKey is FOHKXHXNHCJZIM-YUAOJYLXSA-N. The full InChI is InChI=1S/C34H27N5O4/c40-32-24-11-4-6-13-26(24)35-31(38(32)22-9-2-1-3-10-22)30-29(21-16-18-23(19-17-21)39(42)43)28-15-8-20-37(28)34(30)25-12-5-7-14-27(25)36-33(34)41/h1-7,9-14,16-19,28-30H,8,15,20H2,(H,36,41)/t28-,29-,30-,34+/m0/s1.

What are the key properties of (5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one?

(5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one has a molecular weight of 569.62 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S,8S)-7-(4-nitrophenyl)-6-(4-oxo-3-phenylquinazolin-2-yl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one is sourced from PubChem (CID 139198916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).