[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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone

C29H37N5O3 — CID 46225395

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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCOC4)C3)C[C@H]2C1
InChIInChI=1S/C29H37N5O3/c1-20-26(21(2)31-19-30-20)28(36)33-14-23-12-32(13-24(23)15-33)10-9-29(25-6-4-3-5-7-25)17-34(18-29)27(35)22-8-11-37-16-22/h3-7,19,22-24H,8-18H2,1-2H3/t22?,23-,24+
InChIKeyTUQYFCRVUUOYQG-CWAQXLGLSA-N
MW503.65 g/mol
LogP2.30
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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone

[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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 46225395) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone.

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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone
PubChem CID46225395
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCOC4)C3)C[C@H]2C1
InChIInChI=1S/C29H37N5O3/c1-20-26(21(2)31-19-30-20)28(36)33-14-23-12-32(13-24(23)15-33)10-9-29(25-6-4-3-5-7-25)17-34(18-29)27(35)22-8-11-37-16-22/h3-7,19,22-24H,8-18H2,1-2H3/t22?,23-,24+
InChIKeyTUQYFCRVUUOYQG-CWAQXLGLSA-N
XLogP2.30
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
((3aR,6aS)-5-(2-(1-(cyclopentanecarbonyl)-3-phenylpyrrolidin-3-yl)ethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)(4,6-dimethylpyrimidin-5-yl)methanone
CID 46225348
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
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
((3aR,6aS)-5-(2-(1-(4,4-difluorocyclohexanecarbonyl)-3-phenylazetidin-3-yl)ethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)(4,6-dimethylpyrimidin-5-yl)methanone
CID 46225515

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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone?
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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone (CID 46225395) 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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone.
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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone?
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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCOC4)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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is TUQYFCRVUUOYQG-CWAQXLGLSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-20-26(21(2)31-19-30-20)28(36)33-14-23-12-32(13-24(23)15-33)10-9-29(25-6-4-3-5-7-25)17-34(18-29)27(35)22-8-11-37-16-22/h3-7,19,22-24H,8-18H2,1-2H3/t22?,23-,24+.
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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone?
[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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 503.65 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenylazetidin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 46225395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).