1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid

C22H33N5O8 — CID 166600322

IUPAC1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid
SMILESCC1=C(C(=O)N2C[C@H]3CN(C(=O)Cn4ccnc4)C[C@@]3(CN(C)C)C2)OCCO1.O=CO.O=CO
InChIInChI=1S/C20H29N5O4.2CH2O2/c1-15-18(29-7-6-28-15)19(27)25-9-16-8-24(12-20(16,13-25)11-22(2)3)17(26)10-23-5-4-21-14-23;2*2-1-3/h4-5,14,16H,6-13H2,1-3H3;2*1H,(H,2,3)/t16-,20+;;/m1../s1
InChIKeyWDIIFONRBIEZEZ-XQDURQLCSA-N
MW495.53 g/mol
LogP-0.59
Rot. Bonds5

About 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid

1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid (PubChem CID 166600322) has the molecular formula C22H33N5O8 and a molecular weight of 495.53 g/mol. Its IUPAC name is 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid.

Molecular Properties

Compound Name1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid
PubChem CID166600322
Molecular FormulaC22H33N5O8
Molecular Weight495.53 g/mol
Exact Mass495.23
IUPAC Name1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid
SMILESCC1=C(C(=O)N2C[C@H]3CN(C(=O)Cn4ccnc4)C[C@@]3(CN(C)C)C2)OCCO1.O=CO.O=CO
InChIInChI=1S/C20H29N5O4.2CH2O2/c1-15-18(29-7-6-28-15)19(27)25-9-16-8-24(12-20(16,13-25)11-22(2)3)17(26)10-23-5-4-21-14-23;2*2-1-3/h4-5,14,16H,6-13H2,1-3H3;2*1H,(H,2,3)/t16-,20+;;/m1../s1
InChIKeyWDIIFONRBIEZEZ-XQDURQLCSA-N
XLogP-0.59
TPSA154.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid?
The IUPAC name of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid (CID 166600322) is 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid.
What is the SMILES notation for 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid?
The canonical SMILES for 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid is CC1=C(C(=O)N2C[C@H]3CN(C(=O)Cn4ccnc4)C[C@@]3(CN(C)C)C2)OCCO1.O=CO.O=CO.
What is the InChIKey of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid?
The InChIKey is WDIIFONRBIEZEZ-XQDURQLCSA-N. The full InChI is InChI=1S/C20H29N5O4.2CH2O2/c1-15-18(29-7-6-28-15)19(27)25-9-16-8-24(12-20(16,13-25)11-22(2)3)17(26)10-23-5-4-21-14-23;2*2-1-3/h4-5,14,16H,6-13H2,1-3H3;2*1H,(H,2,3)/t16-,20+;;/m1../s1.
What are the key properties of 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid?
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid has a molecular weight of 495.53 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-5-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-imidazol-1-ylethanone;formic acid is sourced from PubChem (CID 166600322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).