(3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione

C29H20ClN5O5 — CID 98894114

About (3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione

(3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione (PubChem CID 98894114) has the molecular formula C29H20ClN5O5 and a molecular weight of 553.96 g/mol. Its IUPAC name is (3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione.

Molecular Properties

• Compound Name: (3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
• PubChem CID: 98894114
• Molecular Formula: C29H20ClN5O5
• Molecular Weight: 553.96 g/mol
• Exact Mass: 553.12
• IUPAC Name: (3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
• SMILES: O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1)[C@@]1(c3ccccc3-n3c1nc1ccccc1c3=O)N1CCC[C@@H]21
• InChI: InChI=1S/C29H20ClN5O5/c30-18-12-11-15(14-22(18)35(39)40)33-26(37)23-21-10-5-13-32(21)29(24(23)27(33)38)17-7-2-4-9-20(17)34-25(36)16-6-1-3-8-19(16)31-28(29)34/h1-4,6-9,11-12,14,21,23-24H,5,10,13H2/t21-,23+,24-,29+/m0/s1
• InChIKey: YBOGDGXWQYJNPS-PTCCMZDBSA-N
• XLogP: 3.79
• TPSA: 118.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.96
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
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 (3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

The IUPAC name of (3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione (CID 98894114) is (3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione.

What is the SMILES notation for (3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

The canonical SMILES for (3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione is O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1)[C@@]1(c3ccccc3-n3c1nc1ccccc1c3=O)N1CCC[C@@H]21.

What is the InChIKey of (3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

The InChIKey is YBOGDGXWQYJNPS-PTCCMZDBSA-N. The full InChI is InChI=1S/C29H20ClN5O5/c30-18-12-11-15(14-22(18)35(39)40)33-26(37)23-21-10-5-13-32(21)29(24(23)27(33)38)17-7-2-4-9-20(17)34-25(36)16-6-1-3-8-19(16)31-28(29)34/h1-4,6-9,11-12,14,21,23-24H,5,10,13H2/t21-,23+,24-,29+/m0/s1.

What are the key properties of (3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione?

(3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione has a molecular weight of 553.96 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione is sourced from PubChem (CID 98894114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).