1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone

C27H33N5O2 — CID 68576708

About 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone

1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone (PubChem CID 68576708) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone
• PubChem CID: 68576708
• Molecular Formula: C27H33N5O2
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.26
• IUPAC Name: 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CCN2CC3=CN(C(=O)c4c(C)ncnc4C)CC3C2)(c2ccccc2)C1
• InChI: InChI=1S/C27H33N5O2/c1-19-25(20(2)29-18-28-19)26(34)32-15-22-13-30(14-23(22)16-32)11-9-27(24-7-5-4-6-8-24)10-12-31(17-27)21(3)33/h4-8,15,18,23H,9-14,16-17H2,1-3H3
• InChIKey: CANLEKAUQCGPJY-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone (CID 68576708) is 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone is CC(=O)N1CCC(CCN2CC3=CN(C(=O)c4c(C)ncnc4C)CC3C2)(c2ccccc2)C1.

What is the InChIKey of 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone?

The InChIKey is CANLEKAUQCGPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-19-25(20(2)29-18-28-19)26(34)32-15-22-13-30(14-23(22)16-32)11-9-27(24-7-5-4-6-8-24)10-12-31(17-27)21(3)33/h4-8,15,18,23H,9-14,16-17H2,1-3H3.

What are the key properties of 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone?

1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 459.59 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 68576708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).