Carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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

C₃₇H₄₂Cl₃N₃O₃S₂ — CID 161330051

About Carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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 161330051) has the molecular formula C₃₇H₄₂Cl₃N₃O₃S₂ and a molecular weight of 747.25 g/mol. Its IUPAC name is carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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 Name: Carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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: 161330051
• Molecular Formula: C₃₇H₄₂Cl₃N₃O₃S₂
• Molecular Weight: 747.25 g/mol
• Exact Mass: 745.17
• IUPAC Name: carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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
• SMILES: Cl.Clc1cc2ccccc2s1.N[C@@H]1C2CCN(CC2)C12CC2.O=C(C[C@@H]1C2CCN(CC2)C12CC2)c1ccc2cc(Cl)sc2c1.O=C=O
• InChI: InChI=1S/C19H20ClNOS.C9H16N2.C8H5ClS.CO2.ClH/c20-18-10-14-2-1-13(9-17(14)23-18)16(22)11-15-12-3-7-21(8-4-12)19(15)5-6-19;10-8-7-1-5-11(6-2-7)9(8)3-4-9;9-8-5-6-3-1-2-4-7(6)10-8;2-1-3;/h1-2,9-10,12,15H,3-8,11H2;7-8H,1-6,10H2;1-5H;;1H/t15-;8-;;;/m11.../s1
• InChIKey: CNLQABCDRFCYQJ-NMEGYYQBSA-N
• XLogP: 8.97
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.25
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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 161330051) is carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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 Cl.Clc1cc2ccccc2s1.N[C@@H]1C2CCN(CC2)C12CC2.O=C(C[C@@H]1C2CCN(CC2)C12CC2)c1ccc2cc(Cl)sc2c1.O=C=O.

What is the InChIKey of Carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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 CNLQABCDRFCYQJ-NMEGYYQBSA-N. The full InChI is InChI=1S/C19H20ClNOS.C9H16N2.C8H5ClS.CO2.ClH/c20-18-10-14-2-1-13(9-17(14)23-18)16(22)11-15-12-3-7-21(8-4-12)19(15)5-6-19;10-8-7-1-5-11(6-2-7)9(8)3-4-9;9-8-5-6-3-1-2-4-7(6)10-8;2-1-3;/h1-2,9-10,12,15H,3-8,11H2;7-8H,1-6,10H2;1-5H;;1H/t15-;8-;;;/m11.../s1.

What are the key properties of Carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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 747.25 g/mol, XLogP of 8.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-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 161330051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161330051 — identifiers, structure, computed properties (public domain)

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