1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone

C25H33N3O2 — CID 171385324

IUPAC1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
SMILESCc1cc(CN2C[C@H]3CN(C(=O)CC4CCCC4)[C@@H](c4ccccc4C)[C@H]3C2)no1
InChIInChI=1S/C25H33N3O2/c1-17-7-3-6-10-22(17)25-23-16-27(15-21-11-18(2)30-26-21)13-20(23)14-28(25)24(29)12-19-8-4-5-9-19/h3,6-7,10-11,19-20,23,25H,4-5,8-9,12-16H2,1-2H3/t20-,23-,25-/m0/s1
InChIKeyJAJZQPKVUZVUEO-OPHFCASCSA-N
MW407.56 g/mol
LogP4.50
Rot. Bonds5

About 1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone

1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone (PubChem CID 171385324) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
PubChem CID171385324
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
SMILESCc1cc(CN2C[C@H]3CN(C(=O)CC4CCCC4)[C@@H](c4ccccc4C)[C@H]3C2)no1
InChIInChI=1S/C25H33N3O2/c1-17-7-3-6-10-22(17)25-23-16-27(15-21-11-18(2)30-26-21)13-20(23)14-28(25)24(29)12-19-8-4-5-9-19/h3,6-7,10-11,19-20,23,25H,4-5,8-9,12-16H2,1-2H3/t20-,23-,25-/m0/s1
InChIKeyJAJZQPKVUZVUEO-OPHFCASCSA-N
XLogP4.50
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone (CID 171385324) is 1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone is Cc1cc(CN2C[C@H]3CN(C(=O)CC4CCCC4)[C@@H](c4ccccc4C)[C@H]3C2)no1.
What is the InChIKey of 1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone?
The InChIKey is JAJZQPKVUZVUEO-OPHFCASCSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-17-7-3-6-10-22(17)25-23-16-27(15-21-11-18(2)30-26-21)13-20(23)14-28(25)24(29)12-19-8-4-5-9-19/h3,6-7,10-11,19-20,23,25H,4-5,8-9,12-16H2,1-2H3/t20-,23-,25-/m0/s1.
What are the key properties of 1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone?
1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone has a molecular weight of 407.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone is sourced from PubChem (CID 171385324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).