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]-2,2-dimethylpropan-1-one

C29H39N5O2 — CID 46225512

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]-2,2-dimethylpropan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C(C)(C)C)C3)C[C@H]2C1
InChIInChI=1S/C29H39N5O2/c1-20-25(21(2)31-19-30-20)26(35)33-15-22-13-32(14-23(22)16-33)12-11-29(24-9-7-6-8-10-24)17-34(18-29)27(36)28(3,4)5/h6-10,19,22-23H,11-18H2,1-5H3/t22-,23+
InChIKeyKTCNURWWKFBZML-ZRZAMGCNSA-N
MW489.66 g/mol
LogP3.31
Rot. Bonds5

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]-2,2-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]-2,2-dimethylpropan-1-one (PubChem CID 46225512) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 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]-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]-2,2-dimethylpropan-1-one
PubChem CID46225512
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
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]-2,2-dimethylpropan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C(C)(C)C)C3)C[C@H]2C1
InChIInChI=1S/C29H39N5O2/c1-20-25(21(2)31-19-30-20)26(35)33-15-22-13-32(14-23(22)16-33)12-11-29(24-9-7-6-8-10-24)17-34(18-29)27(36)28(3,4)5/h6-10,19,22-23H,11-18H2,1-5H3/t22-,23+
InChIKeyKTCNURWWKFBZML-ZRZAMGCNSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.31
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]-2,2-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]-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]-2,2-dimethylpropan-1-one (CID 46225512) 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]-2,2-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]-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]-2,2-dimethylpropan-1-one is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C(C)(C)C)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]-2,2-dimethylpropan-1-one?
The InChIKey is KTCNURWWKFBZML-ZRZAMGCNSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-20-25(21(2)31-19-30-20)26(35)33-15-22-13-32(14-23(22)16-33)12-11-29(24-9-7-6-8-10-24)17-34(18-29)27(36)28(3,4)5/h6-10,19,22-23H,11-18H2,1-5H3/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]-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]-2,2-dimethylpropan-1-one has a molecular weight of 489.66 g/mol, XLogP of 3.31, 5 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 46225512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).