(9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol

C22H30N2O6S — CID 145435638

IUPAC(9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol
SMILESCOc1ccsc1CNC(O)(O)C[C@@]1(c2ccccn2)CCOC2(CCC(O)(O)C2)C1
InChIInChI=1S/C22H30N2O6S/c1-29-16-5-11-31-17(16)12-24-22(27,28)14-19(18-4-2-3-9-23-18)8-10-30-20(13-19)6-7-21(25,26)15-20/h2-5,9,11,24-28H,6-8,10,12-15H2,1H3/t19-,20?/m1/s1
InChIKeyXLSFMINTEZGJEO-FIWHBWSRSA-N
MW450.56 g/mol
LogP1.62
Rot. Bonds7

About (9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol

(9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol (PubChem CID 145435638) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is (9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol.

Molecular Properties

Compound Name(9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol
PubChem CID145435638
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Name(9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol
SMILESCOc1ccsc1CNC(O)(O)C[C@@]1(c2ccccn2)CCOC2(CCC(O)(O)C2)C1
InChIInChI=1S/C22H30N2O6S/c1-29-16-5-11-31-17(16)12-24-22(27,28)14-19(18-4-2-3-9-23-18)8-10-30-20(13-19)6-7-21(25,26)15-20/h2-5,9,11,24-28H,6-8,10,12-15H2,1H3/t19-,20?/m1/s1
InChIKeyXLSFMINTEZGJEO-FIWHBWSRSA-N
XLogP1.62
TPSA124.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol with MolForge

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Launch Full Analysis

Related Compounds

carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 166671824
acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 166671799
N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid
CID 166671855
N-[(3-methoxythiophen-2-yl)methyl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]nitrous amide
CID 171390049
[(3-methoxythiophen-2-yl)methyl-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]amino] benzoate
CID 166671843
N-[[3-(cyclopropylmethoxy)thiophen-2-yl]methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
CID 174937410
2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[2,2,4,4-tetradeuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
CID 159649480
N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 134303904
2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
CID 159168037
N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 129106271
N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
CID 174937390
2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine
CID 129158744

Frequently Asked Questions

What is the IUPAC name of (9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol?
The IUPAC name of (9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol (CID 145435638) is (9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol.
What is the SMILES notation for (9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol?
The canonical SMILES for (9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol is COc1ccsc1CNC(O)(O)C[C@@]1(c2ccccn2)CCOC2(CCC(O)(O)C2)C1.
What is the InChIKey of (9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol?
The InChIKey is XLSFMINTEZGJEO-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H30N2O6S/c1-29-16-5-11-31-17(16)12-24-22(27,28)14-19(18-4-2-3-9-23-18)8-10-30-20(13-19)6-7-21(25,26)15-20/h2-5,9,11,24-28H,6-8,10,12-15H2,1H3/t19-,20?/m1/s1.
What are the key properties of (9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol?
(9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol has a molecular weight of 450.56 g/mol, XLogP of 1.62, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-[2,2-dihydroxy-2-[(3-methoxythiophen-2-yl)methylamino]ethyl]-9-pyridin-2-yl-6-oxaspiro[4.5]decane-3,3-diol is sourced from PubChem (CID 145435638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).