(1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

C31H27N5O6 — CID 98218381

About (1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione

(1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 98218381) has the molecular formula C31H27N5O6 and a molecular weight of 565.59 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

Molecular Properties

• Compound Name: (1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• PubChem CID: 98218381
• Molecular Formula: C31H27N5O6
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.20
• IUPAC Name: (1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• SMILES: COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](CC(C)C)N[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O
• InChI: InChI=1S/C31H27N5O6/c1-16(2)14-21-25-26(29(39)34(28(25)38)23-15-17(36(40)41)12-13-24(23)42-3)31(33-21)19-9-5-7-11-22(19)35-27(37)18-8-4-6-10-20(18)32-30(31)35/h4-13,15-16,21,25-26,33H,14H2,1-3H3/t21-,25-,26+,31-/m0/s1
• InChIKey: ZKXYNCIHUQVWRQ-OREFXHGKSA-N
• XLogP: 3.68
• TPSA: 136.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The IUPAC name of (1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 98218381) is (1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione.

What is the SMILES notation for (1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The canonical SMILES for (1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](CC(C)C)N[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O.

What is the InChIKey of (1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

The InChIKey is ZKXYNCIHUQVWRQ-OREFXHGKSA-N. The full InChI is InChI=1S/C31H27N5O6/c1-16(2)14-21-25-26(29(39)34(28(25)38)23-15-17(36(40)41)12-13-24(23)42-3)31(33-21)19-9-5-7-11-22(19)35-27(37)18-8-4-6-10-20(18)32-30(31)35/h4-13,15-16,21,25-26,33H,14H2,1-3H3/t21-,25-,26+,31-/m0/s1.

What are the key properties of (1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione?

(1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione has a molecular weight of 565.59 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aS,6aR)-5-(2-methoxy-5-nitrophenyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is sourced from PubChem (CID 98218381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).