N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide

C32H29N5O4 — CID 95374743

About N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide

N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide (PubChem CID 95374743) has the molecular formula C32H29N5O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide
• PubChem CID: 95374743
• Molecular Formula: C32H29N5O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.22
• IUPAC Name: N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](CC(C)C)N[C@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1
• InChI: InChI=1S/C32H29N5O4/c1-17(2)16-24-26-27(30(41)36(29(26)40)20-14-12-19(13-15-20)33-18(3)38)32(35-24)22-9-5-7-11-25(22)37-28(39)21-8-4-6-10-23(21)34-31(32)37/h4-15,17,24,26-27,35H,16H2,1-3H3,(H,33,38)/t24-,26+,27-,32-/m1/s1
• InChIKey: HOQIEASJIWGZLJ-YZBPACDBSA-N
• XLogP: 3.72
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
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 N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide (CID 95374743) is N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](CC(C)C)N[C@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1.

What is the InChIKey of N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide?

The InChIKey is HOQIEASJIWGZLJ-YZBPACDBSA-N. The full InChI is InChI=1S/C32H29N5O4/c1-17(2)16-24-26-27(30(41)36(29(26)40)20-14-12-19(13-15-20)33-18(3)38)32(35-24)22-9-5-7-11-25(22)37-28(39)21-8-4-6-10-23(21)34-31(32)37/h4-15,17,24,26-27,35H,16H2,1-3H3,(H,33,38)/t24-,26+,27-,32-/m1/s1.

What are the key properties of N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide?

N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide has a molecular weight of 547.62 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3S,3aS,6aR)-1-(2-methylpropyl)-4,6,12'-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide is sourced from PubChem (CID 95374743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).