N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride

C26H33ClN2O2S — CID 174937390

IUPACN-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
SMILESCOc1c(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)sc2ccccc12.Cl
InChIInChI=1S/C26H32N2O2S.ClH/c1-29-24-20-8-2-3-9-21(20)31-22(24)18-27-16-13-25(23-10-4-7-15-28-23)14-17-30-26(19-25)11-5-6-12-26;/h2-4,7-10,15,27H,5-6,11-14,16-19H2,1H3;1H
InChIKeyWWSTUMJTLJKUFL-UHFFFAOYSA-N
MW473.08 g/mol
LogP6.27
Rot. Bonds7

About N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride

N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride (PubChem CID 174937390) has the molecular formula C26H33ClN2O2S and a molecular weight of 473.08 g/mol. Its IUPAC name is N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
PubChem CID174937390
Molecular FormulaC26H33ClN2O2S
Molecular Weight473.08 g/mol
Exact Mass472.20
IUPAC NameN-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
SMILESCOc1c(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)sc2ccccc12.Cl
InChIInChI=1S/C26H32N2O2S.ClH/c1-29-24-20-8-2-3-9-21(20)31-22(24)18-27-16-13-25(23-10-4-7-15-28-23)14-17-30-26(19-25)11-5-6-12-26;/h2-4,7-10,15,27H,5-6,11-14,16-19H2,1H3;1H
InChIKeyWWSTUMJTLJKUFL-UHFFFAOYSA-N
XLogP6.27
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.08
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride?
The IUPAC name of N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride (CID 174937390) is N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride.
What is the SMILES notation for N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride?
The canonical SMILES for N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride is COc1c(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)sc2ccccc12.Cl.
What is the InChIKey of N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride?
The InChIKey is WWSTUMJTLJKUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2S.ClH/c1-29-24-20-8-2-3-9-21(20)31-22(24)18-27-16-13-25(23-10-4-7-15-28-23)14-17-30-26(19-25)11-5-6-12-26;/h2-4,7-10,15,27H,5-6,11-14,16-19H2,1H3;1H.
What are the key properties of N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride?
N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride has a molecular weight of 473.08 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride is sourced from PubChem (CID 174937390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).