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

C31H41N5O2 — CID 46225348

IUPAC[3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CCN(C(=O)C4CCCC4)C3)C[C@H]2C1
InChIInChI=1S/C31H41N5O2/c1-22-28(23(2)33-21-32-22)30(38)36-18-25-16-34(17-26(25)19-36)14-12-31(27-10-4-3-5-11-27)13-15-35(20-31)29(37)24-8-6-7-9-24/h3-5,10-11,21,24-26H,6-9,12-20H2,1-2H3/t25-,26+,31?
InChIKeyHQDFIDGIFXMQEA-PUEMECIWSA-N
MW515.70 g/mol
LogP3.85
Rot. Bonds6

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

[3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone (PubChem CID 46225348) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone
PubChem CID46225348
Molecular FormulaC31H41N5O2
Molecular Weight515.70 g/mol
Exact Mass515.33
IUPAC Name[3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CCN(C(=O)C4CCCC4)C3)C[C@H]2C1
InChIInChI=1S/C31H41N5O2/c1-22-28(23(2)33-21-32-22)30(38)36-18-25-16-34(17-26(25)19-36)14-12-31(27-10-4-3-5-11-27)13-15-35(20-31)29(37)24-8-6-7-9-24/h3-5,10-11,21,24-26H,6-9,12-20H2,1-2H3/t25-,26+,31?
InChIKeyHQDFIDGIFXMQEA-PUEMECIWSA-N
XLogP3.85
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(3,3-difluorocyclobutyl)-N-((S)-3-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-(3-fluorophenyl)propyl)acetamide
CID 46888584
1-(4-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-4-(3-fluorophenyl)piperidin-1-yl)-2-methylpropan-1-one
CID 46225343
1-(4-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-4-(3-fluorophenyl)piperidin-1-yl)-2,2-dimethylpropan-1-one
CID 46225344
1-(4-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-4-(3-fluorophenyl)piperidin-1-yl)-3,3-dimethylbutan-1-one
CID 46225345
1-(4-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-4-(3-fluorophenyl)piperidin-1-yl)-3-hydroxy-2,2-dimethylpropan-1-one
CID 46225346
2-cyclopentyl-1-(3-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-3-phenylazetidin-1-yl)ethanone
CID 46225350
((3aR,6aS)-5-(2-(1-(cyclopentanecarbonyl)-3-phenylazetidin-3-yl)ethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)(4,6-dimethylpyrimidin-5-yl)methanone
CID 46225394
(4,6-dimethylpyrimidin-5-yl)((3aR,6aS)-5-(2-(3-phenyl-1-(tetrahydrofuran-3-carbonyl)azetidin-3-yl)ethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)methanone
CID 46225395
1-(3-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-3-phenylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 46225428
1-(3-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-3-phenylazetidin-1-yl)-2,2-dimethylpropan-1-one
CID 46225512
1-(3-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-3-phenylazetidin-1-yl)-3-hydroxy-2,2-dimethylpropan-1-one
CID 46225513
((3aR,6aS)-5-(2-(1-(cyclopentylsulfonyl)-3-phenylazetidin-3-yl)ethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)(4,6-dimethylpyrimidin-5-yl)methanone
CID 46225514

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone?
The IUPAC name of [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone (CID 46225348) is [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CCN(C(=O)C4CCCC4)C3)C[C@H]2C1.
What is the InChIKey of [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone?
The InChIKey is HQDFIDGIFXMQEA-PUEMECIWSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-22-28(23(2)33-21-32-22)30(38)36-18-25-16-34(17-26(25)19-36)14-12-31(27-10-4-3-5-11-27)13-15-35(20-31)29(37)24-8-6-7-9-24/h3-5,10-11,21,24-26H,6-9,12-20H2,1-2H3/t25-,26+,31?.
What are the key properties of [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone?
[3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone has a molecular weight of 515.70 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylpyrrolidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 46225348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).