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

C34H28N4O3 — CID 98217549

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

(1R,3R,3aS,6aR)-1-(2-methylpropyl)-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (PubChem CID 98217549) has the molecular formula C34H28N4O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is (1R,3R,3aS,6aR)-1-(2-methylpropyl)-5-naphthalen-1-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,3R,3aS,6aR)-1-(2-methylpropyl)-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
• PubChem CID: 98217549
• Molecular Formula: C34H28N4O3
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.22
• IUPAC Name: (1R,3R,3aS,6aR)-1-(2-methylpropyl)-5-naphthalen-1-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[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12
• InChI: InChI=1S/C34H28N4O3/c1-19(2)18-25-28-29(32(41)37(31(28)40)26-17-9-11-20-10-3-4-12-21(20)26)34(36-25)23-14-6-8-16-27(23)38-30(39)22-13-5-7-15-24(22)35-33(34)38/h3-17,19,25,28-29,36H,18H2,1-2H3/t25-,28+,29-,34+/m1/s1
• InChIKey: QKVFMUSRIBHIJA-UXIIFZHGSA-N
• XLogP: 4.92
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aR)-1-(2-methylpropyl)-5-naphthalen-1-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,3R,3aS,6aR)-1-(2-methylpropyl)-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione (CID 98217549) is (1R,3R,3aS,6aR)-1-(2-methylpropyl)-5-naphthalen-1-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,3R,3aS,6aR)-1-(2-methylpropyl)-5-naphthalen-1-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,3R,3aS,6aR)-1-(2-methylpropyl)-5-naphthalen-1-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[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12.

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

The InChIKey is QKVFMUSRIBHIJA-UXIIFZHGSA-N. The full InChI is InChI=1S/C34H28N4O3/c1-19(2)18-25-28-29(32(41)37(31(28)40)26-17-9-11-20-10-3-4-12-21(20)26)34(36-25)23-14-6-8-16-27(23)38-30(39)22-13-5-7-15-24(22)35-33(34)38/h3-17,19,25,28-29,36H,18H2,1-2H3/t25-,28+,29-,34+/m1/s1.

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

(1R,3R,3aS,6aR)-1-(2-methylpropyl)-5-naphthalen-1-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 540.62 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aS,6aR)-1-(2-methylpropyl)-5-naphthalen-1-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 98217549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).