(1S,3S,3aS,6aS)-5-(3-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

C29H23N5O5 — CID 98894155

About (1S,3S,3aS,6aS)-5-(3-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,6aS)-5-(3-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 98894155) has the molecular formula C29H23N5O5 and a molecular weight of 521.53 g/mol. Its IUPAC name is (1S,3S,3aS,6aS)-5-(3-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,6aS)-5-(3-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: 98894155
• Molecular Formula: C29H23N5O5
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.17
• IUPAC Name: (1S,3S,3aS,6aS)-5-(3-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: CC(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/C29H23N5O5/c1-15(2)24-22-23(27(37)32(26(22)36)16-8-7-9-17(14-16)34(38)39)29(31-24)19-11-4-6-13-21(19)33-25(35)18-10-3-5-12-20(18)30-28(29)33/h3-15,22-24,31H,1-2H3/t22-,23+,24-,29+/m0/s1
• InChIKey: RLEROXCDBSOSTQ-HNFJUSDZSA-N
• XLogP: 3.28
• TPSA: 127.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	3.28
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,6aS)-5-(3-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,6aS)-5-(3-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 98894155) is (1S,3S,3aS,6aS)-5-(3-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,6aS)-5-(3-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,6aS)-5-(3-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 CC(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 (1S,3S,3aS,6aS)-5-(3-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 RLEROXCDBSOSTQ-HNFJUSDZSA-N. The full InChI is InChI=1S/C29H23N5O5/c1-15(2)24-22-23(27(37)32(26(22)36)16-8-7-9-17(14-16)34(38)39)29(31-24)19-11-4-6-13-21(19)33-25(35)18-10-3-5-12-20(18)30-28(29)33/h3-15,22-24,31H,1-2H3/t22-,23+,24-,29+/m0/s1.

What are the key properties of (1S,3S,3aS,6aS)-5-(3-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,6aS)-5-(3-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 521.53 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aS,6aS)-5-(3-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 98894155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).