[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]-cyclopentylmethanone

C30H39N5O2 — CID 46225394

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]-cyclopentylmethanone
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCCC4)C3)C[C@H]2C1
InChIInChI=1S/C30H39N5O2/c1-21-27(22(2)32-20-31-21)29(37)34-16-24-14-33(15-25(24)17-34)13-12-30(26-10-4-3-5-11-26)18-35(19-30)28(36)23-8-6-7-9-23/h3-5,10-11,20,23-25H,6-9,12-19H2,1-2H3/t24-,25+
InChIKeyLTPJISPLEQJCLN-PLQXJYEYSA-N
MW501.68 g/mol
LogP3.46
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]-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-phenylazetidin-1-yl]-cyclopentylmethanone (PubChem CID 46225394) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 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]-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-phenylazetidin-1-yl]-cyclopentylmethanone
PubChem CID46225394
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
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]-cyclopentylmethanone
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCCC4)C3)C[C@H]2C1
InChIInChI=1S/C30H39N5O2/c1-21-27(22(2)32-20-31-21)29(37)34-16-24-14-33(15-25(24)17-34)13-12-30(26-10-4-3-5-11-26)18-35(19-30)28(36)23-8-6-7-9-23/h3-5,10-11,20,23-25H,6-9,12-19H2,1-2H3/t24-,25+
InChIKeyLTPJISPLEQJCLN-PLQXJYEYSA-N
XLogP3.46
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 53.46
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-phenylazetidin-1-yl]-cyclopentylmethanone with MolForge

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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]-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-phenylazetidin-1-yl]-cyclopentylmethanone (CID 46225394) 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]-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-phenylazetidin-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-phenylazetidin-1-yl]-cyclopentylmethanone is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(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-phenylazetidin-1-yl]-cyclopentylmethanone?
The InChIKey is LTPJISPLEQJCLN-PLQXJYEYSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-21-27(22(2)32-20-31-21)29(37)34-16-24-14-33(15-25(24)17-34)13-12-30(26-10-4-3-5-11-26)18-35(19-30)28(36)23-8-6-7-9-23/h3-5,10-11,20,23-25H,6-9,12-19H2,1-2H3/t24-,25+.
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]-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-phenylazetidin-1-yl]-cyclopentylmethanone has a molecular weight of 501.68 g/mol, XLogP of 3.46, 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-phenylazetidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 46225394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).