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]-3-hydroxy-2,2-dimethylpropan-1-one

C29H39N5O3 — CID 46225513

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]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C(C)(C)CO)C3)C[C@H]2C1
InChIInChI=1S/C29H39N5O3/c1-20-25(21(2)31-19-30-20)26(36)33-14-22-12-32(13-23(22)15-33)11-10-29(24-8-6-5-7-9-24)16-34(17-29)27(37)28(3,4)18-35/h5-9,19,22-23,35H,10-18H2,1-4H3/t22-,23+
InChIKeyOLCKWXUKSKIWBP-ZRZAMGCNSA-N
MW505.66 g/mol
LogP2.29
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]-3-hydroxy-2,2-dimethylpropan-1-one

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]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 46225513) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 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]-3-hydroxy-2,2-dimethylpropan-1-one.

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]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID46225513
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
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]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C(C)(C)CO)C3)C[C@H]2C1
InChIInChI=1S/C29H39N5O3/c1-20-25(21(2)31-19-30-20)26(36)33-14-22-12-32(13-23(22)15-33)11-10-29(24-8-6-5-7-9-24)16-34(17-29)27(37)28(3,4)18-35/h5-9,19,22-23,35H,10-18H2,1-4H3/t22-,23+
InChIKeyOLCKWXUKSKIWBP-ZRZAMGCNSA-N
XLogP2.29
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3-hydroxy-2,2-dimethylpropan-1-one 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]-3-hydroxy-2,2-dimethylpropan-1-one?
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]-3-hydroxy-2,2-dimethylpropan-1-one (CID 46225513) 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]-3-hydroxy-2,2-dimethylpropan-1-one.
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]-3-hydroxy-2,2-dimethylpropan-1-one?
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]-3-hydroxy-2,2-dimethylpropan-1-one is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C(C)(C)CO)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]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is OLCKWXUKSKIWBP-ZRZAMGCNSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-20-25(21(2)31-19-30-20)26(36)33-14-22-12-32(13-23(22)15-33)11-10-29(24-8-6-5-7-9-24)16-34(17-29)27(37)28(3,4)18-35/h5-9,19,22-23,35H,10-18H2,1-4H3/t22-,23+.
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]-3-hydroxy-2,2-dimethylpropan-1-one?
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]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 505.66 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 46225513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).