1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone

C19H29N7O3 — CID 166623514

About 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone

1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone (PubChem CID 166623514) has the molecular formula C19H29N7O3 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

• Compound Name: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone
• PubChem CID: 166623514
• Molecular Formula: C19H29N7O3
• Molecular Weight: 403.49 g/mol
• Exact Mass: 403.23
• IUPAC Name: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone
• SMILES: COCc1noc(CN2C[C@H]3CN(C(=O)Cn4cccn4)C[C@@]3(CN(C)C)C2)n1
• InChI: InChI=1S/C19H29N7O3/c1-23(2)12-19-13-24(9-17-21-16(11-28-3)22-29-17)7-15(19)8-25(14-19)18(27)10-26-6-4-5-20-26/h4-6,15H,7-14H2,1-3H3/t15-,19+/m0/s1
• InChIKey: VWRYRMZVPFWXSP-HNAYVOBHSA-N
• XLogP: -0.07
• TPSA: 92.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.49
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone?

The IUPAC name of 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone (CID 166623514) is 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone.

What is the SMILES notation for 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone?

The canonical SMILES for 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone is COCc1noc(CN2C[C@H]3CN(C(=O)Cn4cccn4)C[C@@]3(CN(C)C)C2)n1.

What is the InChIKey of 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone?

The InChIKey is VWRYRMZVPFWXSP-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H29N7O3/c1-23(2)12-19-13-24(9-17-21-16(11-28-3)22-29-17)7-15(19)8-25(14-19)18(27)10-26-6-4-5-20-26/h4-6,15H,7-14H2,1-3H3/t15-,19+/m0/s1.

What are the key properties of 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone?

1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone has a molecular weight of 403.49 g/mol, XLogP of -0.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 166623514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).