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

C30H25N5O5 — CID 98223465

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

(1S,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 98223465) has the molecular formula C30H25N5O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is (1S,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[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,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• PubChem CID: 98223465
• Molecular Formula: C30H25N5O5
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.19
• IUPAC Name: (1S,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• SMILES: Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O
• InChI: InChI=1S/C30H25N5O5/c1-15(2)25-23-24(28(38)33(27(23)37)21-13-12-17(35(39)40)14-16(21)3)30(32-25)19-9-5-7-11-22(19)34-26(36)18-8-4-6-10-20(18)31-29(30)34/h4-15,23-25,32H,1-3H3/t23-,24-,25+,30-/m1/s1
• InChIKey: JYCMFGODEBIGFI-ZASNTINBSA-N
• XLogP: 3.59
• TPSA: 127.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	3.59
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 (1S,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[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,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 98223465) is (1S,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[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,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[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,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione is Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O.

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

The InChIKey is JYCMFGODEBIGFI-ZASNTINBSA-N. The full InChI is InChI=1S/C30H25N5O5/c1-15(2)25-23-24(28(38)33(27(23)37)21-13-12-17(35(39)40)14-16(21)3)30(32-25)19-9-5-7-11-22(19)34-26(36)18-8-4-6-10-20(18)31-29(30)34/h4-15,23-25,32H,1-3H3/t23-,24-,25+,30-/m1/s1.

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

(1S,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[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 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[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 98223465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).