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

C27H35N5O2 — CID 68575922

IUPAC1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)(c2ccccc2)C1
InChIInChI=1S/C27H35N5O2/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/h4-8,18,22-23H,9-17H2,1-3H3
InChIKeyILXQSXMAMQFGLI-UHFFFAOYSA-N
MW461.61 g/mol
LogP2.68
Rot. Bonds5

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

1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone (PubChem CID 68575922) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone
PubChem CID68575922
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)(c2ccccc2)C1
InChIInChI=1S/C27H35N5O2/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/h4-8,18,22-23H,9-17H2,1-3H3
InChIKeyILXQSXMAMQFGLI-UHFFFAOYSA-N
XLogP2.68
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[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)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone (CID 68575922) is 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[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)-1,3,3a,4,6,6a-hexahydropyrrolo[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)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone is CC(=O)N1CCC(CCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)(c2ccccc2)C1.
What is the InChIKey of 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone?
The InChIKey is ILXQSXMAMQFGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/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/h4-8,18,22-23H,9-17H2,1-3H3.
What are the key properties of 1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone?
1-[3-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone has a molecular weight of 461.61 g/mol, XLogP of 2.68, 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)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 68575922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).