8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C18H26N3O2S+ — CID 9321197

IUPAC8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(C[NH+]1CCc3sccc3[C@H]1C)C2=O
InChIInChI=1S/C18H25N3O2S/c1-12-3-7-18(8-4-12)16(22)21(17(23)19-18)11-20-9-5-15-14(13(20)2)6-10-24-15/h6,10,12-13H,3-5,7-9,11H2,1-2H3,(H,19,23)/p+1/t12?,13-,18?/m1/s1
InChIKeyCFIATZBPFWZFQE-YNAXMUEKSA-O
MW348.49 g/mol
LogP1.71
Rot. Bonds2

About 8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9321197) has the molecular formula C18H26N3O2S+ and a molecular weight of 348.49 g/mol. Its IUPAC name is 8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9321197
Molecular FormulaC18H26N3O2S+
Molecular Weight348.49 g/mol
Exact Mass348.17
IUPAC Name8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(C[NH+]1CCc3sccc3[C@H]1C)C2=O
InChIInChI=1S/C18H25N3O2S/c1-12-3-7-18(8-4-12)16(22)21(17(23)19-18)11-20-9-5-15-14(13(20)2)6-10-24-15/h6,10,12-13H,3-5,7-9,11H2,1-2H3,(H,19,23)/p+1/t12?,13-,18?/m1/s1
InChIKeyCFIATZBPFWZFQE-YNAXMUEKSA-O
XLogP1.71
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9321197) is 8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCC2(CC1)NC(=O)N(C[NH+]1CCc3sccc3[C@H]1C)C2=O.
What is the InChIKey of 8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is CFIATZBPFWZFQE-YNAXMUEKSA-O. The full InChI is InChI=1S/C18H25N3O2S/c1-12-3-7-18(8-4-12)16(22)21(17(23)19-18)11-20-9-5-15-14(13(20)2)6-10-24-15/h6,10,12-13H,3-5,7-9,11H2,1-2H3,(H,19,23)/p+1/t12?,13-,18?/m1/s1.
What are the key properties of 8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 348.49 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9321197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).