[4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium

C17H18N3O3Tl — CID 143939133

IUPAC[4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium
SMILESCOCC(=O)N(C)c1ccc2c(c1)[C@H]1C(c3cn([Tl])cn3)[C@H]1CO2
InChIInChI=1S/C17H18N3O3.Tl/c1-20(15(21)8-22-2)10-3-4-14-11(5-10)16-12(7-23-14)17(16)13-6-18-9-19-13;/h3-6,9,12,16-17H,7-8H2,1-2H3;/q-1;+1/t12-,16+,17?;/m0./s1
InChIKeyINLLCWVJGSSSNN-WUXRNMCWSA-N
MW516.73 g/mol
LogP1.31
Rot. Bonds4

About [4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium

[4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium (PubChem CID 143939133) has the molecular formula C17H18N3O3Tl and a molecular weight of 516.73 g/mol. Its IUPAC name is [4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium.

Molecular Properties

Compound Name[4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium
PubChem CID143939133
Molecular FormulaC17H18N3O3Tl
Molecular Weight516.73 g/mol
Exact Mass517.11
IUPAC Name[4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium
SMILESCOCC(=O)N(C)c1ccc2c(c1)[C@H]1C(c3cn([Tl])cn3)[C@H]1CO2
InChIInChI=1S/C17H18N3O3.Tl/c1-20(15(21)8-22-2)10-3-4-14-11(5-10)16-12(7-23-14)17(16)13-6-18-9-19-13;/h3-6,9,12,16-17H,7-8H2,1-2H3;/q-1;+1/t12-,16+,17?;/m0./s1
InChIKeyINLLCWVJGSSSNN-WUXRNMCWSA-N
XLogP1.31
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.73
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium?
The IUPAC name of [4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium (CID 143939133) is [4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium.
What is the SMILES notation for [4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium?
The canonical SMILES for [4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium is COCC(=O)N(C)c1ccc2c(c1)[C@H]1C(c3cn([Tl])cn3)[C@H]1CO2.
What is the InChIKey of [4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium?
The InChIKey is INLLCWVJGSSSNN-WUXRNMCWSA-N. The full InChI is InChI=1S/C17H18N3O3.Tl/c1-20(15(21)8-22-2)10-3-4-14-11(5-10)16-12(7-23-14)17(16)13-6-18-9-19-13;/h3-6,9,12,16-17H,7-8H2,1-2H3;/q-1;+1/t12-,16+,17?;/m0./s1.
What are the key properties of [4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium?
[4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium has a molecular weight of 516.73 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium is sourced from PubChem (CID 143939133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).