1-[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]-2-cyclopentylethanone

C31H41N5O2 — CID 46225350

IUPAC1-[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]-2-cyclopentylethanone
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)CC4CCCC4)C3)C[C@H]2C1
InChIInChI=1S/C31H41N5O2/c1-22-29(23(2)33-21-32-22)30(38)35-17-25-15-34(16-26(25)18-35)13-12-31(27-10-4-3-5-11-27)19-36(20-31)28(37)14-24-8-6-7-9-24/h3-5,10-11,21,24-26H,6-9,12-20H2,1-2H3/t25-,26+
InChIKeyVVHHRWVIRPLGFD-WMPKNSHKSA-N
MW515.70 g/mol
LogP3.85
Rot. Bonds7

About 1-[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]-2-cyclopentylethanone

1-[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]-2-cyclopentylethanone (PubChem CID 46225350) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 1-[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]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[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]-2-cyclopentylethanone
PubChem CID46225350
Molecular FormulaC31H41N5O2
Molecular Weight515.70 g/mol
Exact Mass515.33
IUPAC Name1-[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]-2-cyclopentylethanone
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)CC4CCCC4)C3)C[C@H]2C1
InChIInChI=1S/C31H41N5O2/c1-22-29(23(2)33-21-32-22)30(38)35-17-25-15-34(16-26(25)18-35)13-12-31(27-10-4-3-5-11-27)19-36(20-31)28(37)14-24-8-6-7-9-24/h3-5,10-11,21,24-26H,6-9,12-20H2,1-2H3/t25-,26+
InChIKeyVVHHRWVIRPLGFD-WMPKNSHKSA-N
XLogP3.85
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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 1-[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]-2-cyclopentylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-2-cyclopentylethanone?
The IUPAC name of 1-[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]-2-cyclopentylethanone (CID 46225350) is 1-[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]-2-cyclopentylethanone.
What is the SMILES notation for 1-[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]-2-cyclopentylethanone?
The canonical SMILES for 1-[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]-2-cyclopentylethanone is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)CC4CCCC4)C3)C[C@H]2C1.
What is the InChIKey of 1-[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]-2-cyclopentylethanone?
The InChIKey is VVHHRWVIRPLGFD-WMPKNSHKSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-22-29(23(2)33-21-32-22)30(38)35-17-25-15-34(16-26(25)18-35)13-12-31(27-10-4-3-5-11-27)19-36(20-31)28(37)14-24-8-6-7-9-24/h3-5,10-11,21,24-26H,6-9,12-20H2,1-2H3/t25-,26+.
What are the key properties of 1-[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]-2-cyclopentylethanone?
1-[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]-2-cyclopentylethanone has a molecular weight of 515.70 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-2-cyclopentylethanone is sourced from PubChem (CID 46225350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).