2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine

C115H155N5O10S5 — CID 159649495

IUPAC2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
SMILES[2H]C([2H])(CCC[C@@]1(c2ccccn2)C([2H])([2H])COC2(C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])C1([2H])[2H])c1sccc1OC.[2H]C([2H])(CCC[C@@]1(c2ccccn2)C([2H])([2H])COC2(C([2H])([2H])CCC2([2H])[2H])C1([2H])[2H])c1sccc1OC.[2H]C1([2H])C[C@@](CCCC([2H])([2H])c2sccc2OC)(c2ccccn2)CC2(CC([2H])([2H])C([2H])([2H])C2)O1.[2H]C1([2H])C[C@@](CCCC([2H])([2H])c2sccc2OC)(c2ccccn2)CC2(CC([2H])([2H])C([2H])([2H])C2)O1.[2H]C1([2H])C[C@@](CCCC([2H])([2H])c2sccc2OC)(c2ccccn2)CC2(O1)C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H]
InChIInChI=1S/5C23H31NO2S/c5*1-25-19-10-17-27-20(19)8-2-4-11-22(21-9-3-7-15-24-21)14-16-26-23(18-22)12-5-6-13-23/h5*3,7,9-10,15,17H,2,4-6,8,11-14,16,18H2,1H3/t5*22-/m11111/s1/i5D2,6D2,8D2,12D2,13D2,14D2,18D2;5D2,6D2,8D2,12D2,13D2,16D2;8D2,12D2,13D2,14D2,18D2;2*5D2,6D2,8D2,16D2
InChIKeyMRJNRNMADKHYFH-HOTCCWSDSA-N
MW1980.18 g/mol
LogP29.63
Rot. Bonds35

About 2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine

2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine (PubChem CID 159649495) has the molecular formula C115H155N5O10S5 and a molecular weight of 1980.18 g/mol. Its IUPAC name is 2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine.

Molecular Properties

Compound Name2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
PubChem CID159649495
Molecular FormulaC115H155N5O10S5
Molecular Weight1980.18 g/mol
Exact Mass1978.36
IUPAC Name2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
SMILES[2H]C([2H])(CCC[C@@]1(c2ccccn2)C([2H])([2H])COC2(C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])C1([2H])[2H])c1sccc1OC.[2H]C([2H])(CCC[C@@]1(c2ccccn2)C([2H])([2H])COC2(C([2H])([2H])CCC2([2H])[2H])C1([2H])[2H])c1sccc1OC.[2H]C1([2H])C[C@@](CCCC([2H])([2H])c2sccc2OC)(c2ccccn2)CC2(CC([2H])([2H])C([2H])([2H])C2)O1.[2H]C1([2H])C[C@@](CCCC([2H])([2H])c2sccc2OC)(c2ccccn2)CC2(CC([2H])([2H])C([2H])([2H])C2)O1.[2H]C1([2H])C[C@@](CCCC([2H])([2H])c2sccc2OC)(c2ccccn2)CC2(O1)C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H]
InChIInChI=1S/5C23H31NO2S/c5*1-25-19-10-17-27-20(19)8-2-4-11-22(21-9-3-7-15-24-21)14-16-26-23(18-22)12-5-6-13-23/h5*3,7,9-10,15,17H,2,4-6,8,11-14,16,18H2,1H3/t5*22-/m11111/s1/i5D2,6D2,8D2,12D2,13D2,14D2,18D2;5D2,6D2,8D2,12D2,13D2,16D2;8D2,12D2,13D2,14D2,18D2;2*5D2,6D2,8D2,16D2
InChIKeyMRJNRNMADKHYFH-HOTCCWSDSA-N
XLogP29.63
TPSA156.75 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001980.18
LogP ≤ 529.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
The IUPAC name of 2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine (CID 159649495) is 2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine.
What is the SMILES notation for 2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
The canonical SMILES for 2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine is [2H]C([2H])(CCC[C@@]1(c2ccccn2)C([2H])([2H])COC2(C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])C1([2H])[2H])c1sccc1OC.[2H]C([2H])(CCC[C@@]1(c2ccccn2)C([2H])([2H])COC2(C([2H])([2H])CCC2([2H])[2H])C1([2H])[2H])c1sccc1OC.[2H]C1([2H])C[C@@](CCCC([2H])([2H])c2sccc2OC)(c2ccccn2)CC2(CC([2H])([2H])C([2H])([2H])C2)O1.[2H]C1([2H])C[C@@](CCCC([2H])([2H])c2sccc2OC)(c2ccccn2)CC2(CC([2H])([2H])C([2H])([2H])C2)O1.[2H]C1([2H])C[C@@](CCCC([2H])([2H])c2sccc2OC)(c2ccccn2)CC2(O1)C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H].
What is the InChIKey of 2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
The InChIKey is MRJNRNMADKHYFH-HOTCCWSDSA-N. The full InChI is InChI=1S/5C23H31NO2S/c5*1-25-19-10-17-27-20(19)8-2-4-11-22(21-9-3-7-15-24-21)14-16-26-23(18-22)12-5-6-13-23/h5*3,7,9-10,15,17H,2,4-6,8,11-14,16,18H2,1H3/t5*22-/m11111/s1/i5D2,6D2,8D2,12D2,13D2,14D2,18D2;5D2,6D2,8D2,12D2,13D2,16D2;8D2,12D2,13D2,14D2,18D2;2*5D2,6D2,8D2,16D2.
What are the key properties of 2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?
2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine has a molecular weight of 1980.18 g/mol, XLogP of 29.63, 35 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-1,1,2,2,3,3,4,4,7,7-decadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;2-[(9R)-1,1,2,2,3,3,4,4,8,8,10,10-dodecadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine;bis(2-[(9R)-2,2,3,3,7,7-hexadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-1,1,4,4,8,8,10,10-octadeuterio-9-[4,4-dideuterio-4-(3-methoxythiophen-2-yl)butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine is sourced from PubChem (CID 159649495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).