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

C30H25N5O5 — CID 98218457

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

(1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-(3-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 98218457) has the molecular formula C30H25N5O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is (1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-(3-nitrophenyl)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: (1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-(3-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• PubChem CID: 98218457
• Molecular Formula: C30H25N5O5
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.19
• IUPAC Name: (1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-(3-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• SMILES: CC(C)C[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12
• InChI: InChI=1S/C30H25N5O5/c1-16(2)14-22-24-25(28(38)33(27(24)37)17-8-7-9-18(15-17)35(39)40)30(32-22)20-11-4-6-13-23(20)34-26(36)19-10-3-5-12-21(19)31-29(30)34/h3-13,15-16,22,24-25,32H,14H2,1-2H3/t22-,24+,25-,30-/m1/s1
• InChIKey: RCTZAOWIORRQRU-NIVHOULJSA-N
• XLogP: 3.67
• TPSA: 127.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-(3-nitrophenyl)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 (1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-(3-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 98218457) is (1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-(3-nitrophenyl)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 (1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-(3-nitrophenyl)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 (1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-(3-nitrophenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is CC(C)C[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12.

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

The InChIKey is RCTZAOWIORRQRU-NIVHOULJSA-N. The full InChI is InChI=1S/C30H25N5O5/c1-16(2)14-22-24-25(28(38)33(27(24)37)17-8-7-9-18(15-17)35(39)40)30(32-22)20-11-4-6-13-23(20)34-26(36)19-10-3-5-12-21(19)31-29(30)34/h3-13,15-16,22,24-25,32H,14H2,1-2H3/t22-,24+,25-,30-/m1/s1.

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

(1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-(3-nitrophenyl)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 535.56 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aS,6aR)-1-(2-methylpropyl)-5-(3-nitrophenyl)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 98218457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).