acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C24H34N2O4S — CID 166671799

IUPACacetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCC(=O)O.COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C22H30N2O2S.C2H4O2/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22;1-2(3)4/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3;1H3,(H,3,4)/t21-;/m1./s1
InChIKeyABXDYOKXFPZISO-ZMBIFBSDSA-N
MW446.61 g/mol
LogP4.78
Rot. Bonds7

About acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 166671799) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound Nameacetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID166671799
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Nameacetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCC(=O)O.COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C22H30N2O2S.C2H4O2/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22;1-2(3)4/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3;1H3,(H,3,4)/t21-;/m1./s1
InChIKeyABXDYOKXFPZISO-ZMBIFBSDSA-N
XLogP4.78
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 166671799) is acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is CC(=O)O.COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.
What is the InChIKey of acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is ABXDYOKXFPZISO-ZMBIFBSDSA-N. The full InChI is InChI=1S/C22H30N2O2S.C2H4O2/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22;1-2(3)4/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3;1H3,(H,3,4)/t21-;/m1./s1.
What are the key properties of acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 446.61 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 166671799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).