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

C31H27N5O4 — CID 162938700

About N-[4-[(1R,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[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,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide (PubChem CID 162938700) has the molecular formula C31H27N5O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is N-[4-[(1R,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[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,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide
• PubChem CID: 162938700
• Molecular Formula: C31H27N5O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.21
• IUPAC Name: N-[4-[(1R,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[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](C(C)C)N[C@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1
• InChI: InChI=1S/C31H27N5O4/c1-16(2)26-24-25(29(40)35(28(24)39)19-14-12-18(13-15-19)32-17(3)37)31(34-26)21-9-5-7-11-23(21)36-27(38)20-8-4-6-10-22(20)33-30(31)36/h4-16,24-26,34H,1-3H3,(H,32,37)/t24-,25+,26+,31+/m0/s1
• InChIKey: WYUAOZWPLYOBBN-BCVXLEMTSA-N
• XLogP: 3.33
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.33
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,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[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,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-5-yl]phenyl]acetamide (CID 162938700) is N-[4-[(1R,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[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,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[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,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[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](C(C)C)N[C@]4(c5ccccc5-n5c4nc4ccccc4c5=O)[C@H]3C2=O)cc1.

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

The InChIKey is WYUAOZWPLYOBBN-BCVXLEMTSA-N. The full InChI is InChI=1S/C31H27N5O4/c1-16(2)26-24-25(29(40)35(28(24)39)19-14-12-18(13-15-19)32-17(3)37)31(34-26)21-9-5-7-11-23(21)36-27(38)20-8-4-6-10-22(20)33-30(31)36/h4-16,24-26,34H,1-3H3,(H,32,37)/t24-,25+,26+,31+/m0/s1.

What are the key properties of N-[4-[(1R,3S,3aS,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[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,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[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 533.59 g/mol, XLogP of 3.33, 3 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,6aS)-4,6,12'-trioxo-1-propan-2-ylspiro[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 162938700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).