1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone

C17H30N4O3 — CID 50974265

IUPAC1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCCCN1CCN(C(=O)[C@@]23CNC[C@@H]2CN(C(=O)COC)C3)CC1
InChIInChI=1S/C17H30N4O3/c1-3-4-19-5-7-20(8-6-19)16(23)17-12-18-9-14(17)10-21(13-17)15(22)11-24-2/h14,18H,3-13H2,1-2H3/t14-,17-/m1/s1
InChIKeyFQOLDXOOIKDRCG-RHSMWYFYSA-N
MW338.45 g/mol
LogP-0.76
Rot. Bonds5

About 1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone

1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (PubChem CID 50974265) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
PubChem CID50974265
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCCCN1CCN(C(=O)[C@@]23CNC[C@@H]2CN(C(=O)COC)C3)CC1
InChIInChI=1S/C17H30N4O3/c1-3-4-19-5-7-20(8-6-19)16(23)17-12-18-9-14(17)10-21(13-17)15(22)11-24-2/h14,18H,3-13H2,1-2H3/t14-,17-/m1/s1
InChIKeyFQOLDXOOIKDRCG-RHSMWYFYSA-N
XLogP-0.76
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (CID 50974265) is 1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is CCCN1CCN(C(=O)[C@@]23CNC[C@@H]2CN(C(=O)COC)C3)CC1.
What is the InChIKey of 1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The InChIKey is FQOLDXOOIKDRCG-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-3-4-19-5-7-20(8-6-19)16(23)17-12-18-9-14(17)10-21(13-17)15(22)11-24-2/h14,18H,3-13H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone has a molecular weight of 338.45 g/mol, XLogP of -0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-(4-propylpiperazine-1-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is sourced from PubChem (CID 50974265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).