carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride

C39H48ClN3O5 — CID 159814527

IUPACcarbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
SMILESCc1coc2ccc(C(=O)C[C@@H]3C4CCN(CC4)C34CC4)cc12.Cc1coc2ccccc12.Cl.N[C@@H]1C2CCN(CC2)C12CC2.O=C=O
InChIInChI=1S/C20H23NO2.C9H16N2.C9H8O.CO2.ClH/c1-13-12-23-19-3-2-15(10-16(13)19)18(22)11-17-14-4-8-21(9-5-14)20(17)6-7-20;10-8-7-1-5-11(6-2-7)9(8)3-4-9;1-7-6-10-9-5-3-2-4-8(7)9;2-1-3;/h2-3,10,12,14,17H,4-9,11H2,1H3;7-8H,1-6,10H2;2-6H,1H3;;1H/t17-;8-;;;/m11.../s1
InChIKeySVPYRXDHMUWSGQ-FELOONFNSA-N
MW674.28 g/mol
LogP7.34
Rot. Bonds3

About carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride

carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride (PubChem CID 159814527) has the molecular formula C39H48ClN3O5 and a molecular weight of 674.28 g/mol. Its IUPAC name is carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride.

Molecular Properties

Compound Namecarbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
PubChem CID159814527
Molecular FormulaC39H48ClN3O5
Molecular Weight674.28 g/mol
Exact Mass673.33
IUPAC Namecarbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
SMILESCc1coc2ccc(C(=O)C[C@@H]3C4CCN(CC4)C34CC4)cc12.Cc1coc2ccccc12.Cl.N[C@@H]1C2CCN(CC2)C12CC2.O=C=O
InChIInChI=1S/C20H23NO2.C9H16N2.C9H8O.CO2.ClH/c1-13-12-23-19-3-2-15(10-16(13)19)18(22)11-17-14-4-8-21(9-5-14)20(17)6-7-20;10-8-7-1-5-11(6-2-7)9(8)3-4-9;1-7-6-10-9-5-3-2-4-8(7)9;2-1-3;/h2-3,10,12,14,17H,4-9,11H2,1H3;7-8H,1-6,10H2;2-6H,1H3;;1H/t17-;8-;;;/m11.../s1
InChIKeySVPYRXDHMUWSGQ-FELOONFNSA-N
XLogP7.34
TPSA109.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.28
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride?
The IUPAC name of carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride (CID 159814527) is carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride.
What is the SMILES notation for carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride?
The canonical SMILES for carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride is Cc1coc2ccc(C(=O)C[C@@H]3C4CCN(CC4)C34CC4)cc12.Cc1coc2ccccc12.Cl.N[C@@H]1C2CCN(CC2)C12CC2.O=C=O.
What is the InChIKey of carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride?
The InChIKey is SVPYRXDHMUWSGQ-FELOONFNSA-N. The full InChI is InChI=1S/C20H23NO2.C9H16N2.C9H8O.CO2.ClH/c1-13-12-23-19-3-2-15(10-16(13)19)18(22)11-17-14-4-8-21(9-5-14)20(17)6-7-20;10-8-7-1-5-11(6-2-7)9(8)3-4-9;1-7-6-10-9-5-3-2-4-8(7)9;2-1-3;/h2-3,10,12,14,17H,4-9,11H2,1H3;7-8H,1-6,10H2;2-6H,1H3;;1H/t17-;8-;;;/m11.../s1.
What are the key properties of carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride?
carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride has a molecular weight of 674.28 g/mol, XLogP of 7.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride is sourced from PubChem (CID 159814527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).