(5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C18H23BrN2O4 — CID 8943451

IUPAC(5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(Br)c(CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1OC
InChIInChI=1S/C18H23BrN2O4/c1-11-6-4-5-7-18(11)16(22)21(17(23)20-18)10-12-8-14(24-2)15(25-3)9-13(12)19/h8-9,11H,4-7,10H2,1-3H3,(H,20,23)/t11-,18+/m1/s1
InChIKeyNCNLCRJVHBFELD-ZMZPIMSZSA-N
MW411.30 g/mol
LogP3.47
Rot. Bonds4

About (5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 8943451) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is (5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID8943451
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name(5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(Br)c(CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1OC
InChIInChI=1S/C18H23BrN2O4/c1-11-6-4-5-7-18(11)16(22)21(17(23)20-18)10-12-8-14(24-2)15(25-3)9-13(12)19/h8-9,11H,4-7,10H2,1-3H3,(H,20,23)/t11-,18+/m1/s1
InChIKeyNCNLCRJVHBFELD-ZMZPIMSZSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 8943451) is (5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is COc1cc(Br)c(CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1OC.
What is the InChIKey of (5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is NCNLCRJVHBFELD-ZMZPIMSZSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-11-6-4-5-7-18(11)16(22)21(17(23)20-18)10-12-8-14(24-2)15(25-3)9-13(12)19/h8-9,11H,4-7,10H2,1-3H3,(H,20,23)/t11-,18+/m1/s1.
What are the key properties of (5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 411.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 8943451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).