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

C30H25ClN4O4 — CID 98223777

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

(1R,3S,3aS,6aR)-5-(5-chloro-2-methoxyphenyl)-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 98223777) has the molecular formula C30H25ClN4O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is (1R,3S,3aS,6aR)-5-(5-chloro-2-methoxyphenyl)-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: (1R,3S,3aS,6aR)-5-(5-chloro-2-methoxyphenyl)-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: 98223777
• Molecular Formula: C30H25ClN4O4
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.16
• IUPAC Name: (1R,3S,3aS,6aR)-5-(5-chloro-2-methoxyphenyl)-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: COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O
• InChI: InChI=1S/C30H25ClN4O4/c1-15(2)25-23-24(28(38)34(27(23)37)21-14-16(31)12-13-22(21)39-3)30(33-25)18-9-5-7-11-20(18)35-26(36)17-8-4-6-10-19(17)32-29(30)35/h4-15,23-25,33H,1-3H3/t23-,24-,25-,30-/m1/s1
• InChIKey: KJRURLOAUUGBQC-SFOWLQBLSA-N
• XLogP: 4.04
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aR)-5-(5-chloro-2-methoxyphenyl)-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 (1R,3S,3aS,6aR)-5-(5-chloro-2-methoxyphenyl)-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 98223777) is (1R,3S,3aS,6aR)-5-(5-chloro-2-methoxyphenyl)-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 (1R,3S,3aS,6aR)-5-(5-chloro-2-methoxyphenyl)-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 (1R,3S,3aS,6aR)-5-(5-chloro-2-methoxyphenyl)-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 COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O.

What is the InChIKey of (1R,3S,3aS,6aR)-5-(5-chloro-2-methoxyphenyl)-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 KJRURLOAUUGBQC-SFOWLQBLSA-N. The full InChI is InChI=1S/C30H25ClN4O4/c1-15(2)25-23-24(28(38)34(27(23)37)21-14-16(31)12-13-22(21)39-3)30(33-25)18-9-5-7-11-20(18)35-26(36)17-8-4-6-10-19(17)32-29(30)35/h4-15,23-25,33H,1-3H3/t23-,24-,25-,30-/m1/s1.

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

(1R,3S,3aS,6aR)-5-(5-chloro-2-methoxyphenyl)-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 541.01 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aS,6aR)-5-(5-chloro-2-methoxyphenyl)-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 98223777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).