(1R,3R,3aS,6aR)-5-(4-chloro-3-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

C30H24ClN5O5 — CID 98218662

About (1R,3R,3aS,6aR)-5-(4-chloro-3-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

(1R,3R,3aS,6aR)-5-(4-chloro-3-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 98218662) has the molecular formula C30H24ClN5O5 and a molecular weight of 570.01 g/mol. Its IUPAC name is (1R,3R,3aS,6aR)-5-(4-chloro-3-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: (1R,3R,3aS,6aR)-5-(4-chloro-3-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: 98218662
• Molecular Formula: C30H24ClN5O5
• Molecular Weight: 570.01 g/mol
• Exact Mass: 569.15
• IUPAC Name: (1R,3R,3aS,6aR)-5-(4-chloro-3-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: CC(C)C[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]12
• InChI: InChI=1S/C30H24ClN5O5/c1-15(2)13-21-24-25(28(39)34(27(24)38)16-11-12-19(31)23(14-16)36(40)41)30(33-21)18-8-4-6-10-22(18)35-26(37)17-7-3-5-9-20(17)32-29(30)35/h3-12,14-15,21,24-25,33H,13H2,1-2H3/t21-,24+,25-,30+/m1/s1
• InChIKey: IUTMDQGNVXQXJW-LUASENJMSA-N
• XLogP: 4.33
• TPSA: 127.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.01
LogP ≤ 5	4.33
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,3R,3aS,6aR)-5-(4-chloro-3-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 (1R,3R,3aS,6aR)-5-(4-chloro-3-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 98218662) is (1R,3R,3aS,6aR)-5-(4-chloro-3-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 (1R,3R,3aS,6aR)-5-(4-chloro-3-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 (1R,3R,3aS,6aR)-5-(4-chloro-3-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 CC(C)C[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]12.

What is the InChIKey of (1R,3R,3aS,6aR)-5-(4-chloro-3-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 IUTMDQGNVXQXJW-LUASENJMSA-N. The full InChI is InChI=1S/C30H24ClN5O5/c1-15(2)13-21-24-25(28(39)34(27(24)38)16-11-12-19(31)23(14-16)36(40)41)30(33-21)18-8-4-6-10-22(18)35-26(37)17-7-3-5-9-20(17)32-29(30)35/h3-12,14-15,21,24-25,33H,13H2,1-2H3/t21-,24+,25-,30+/m1/s1.

What are the key properties of (1R,3R,3aS,6aR)-5-(4-chloro-3-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?

(1R,3R,3aS,6aR)-5-(4-chloro-3-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 570.01 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aS,6aR)-5-(4-chloro-3-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 98218662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).