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

C19H26BrN3O3 — CID 51673256

IUPAC(5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(Br)cc1CN(C)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O
InChIInChI=1S/C19H26BrN3O3/c1-13-6-4-5-9-19(13)17(24)23(18(25)21-19)12-22(2)11-14-10-15(20)7-8-16(14)26-3/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,21,25)/t13-,19+/m1/s1
InChIKeyWHYBCYNUGPACJO-YJYMSZOUSA-N
MW424.34 g/mol
LogP3.35
Rot. Bonds5

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

(5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 51673256) has the molecular formula C19H26BrN3O3 and a molecular weight of 424.34 g/mol. Its IUPAC name is (5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID51673256
Molecular FormulaC19H26BrN3O3
Molecular Weight424.34 g/mol
Exact Mass423.12
IUPAC Name(5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1ccc(Br)cc1CN(C)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O
InChIInChI=1S/C19H26BrN3O3/c1-13-6-4-5-9-19(13)17(24)23(18(25)21-19)12-22(2)11-14-10-15(20)7-8-16(14)26-3/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,21,25)/t13-,19+/m1/s1
InChIKeyWHYBCYNUGPACJO-YJYMSZOUSA-N
XLogP3.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11938004
3-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17473788
3-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17423916
(5R,6S)-3-[(2,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8572012
(5S,6S)-3-[(2,5-dimethoxyphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8572009
1-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]pyrrolidine-2,5-dione
CID 2663779
3-[[cyclohexyl(methyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441994
3-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9332388
(5S,6R)-3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9320247
(5R,6R)-6-methyl-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9296594
3-[[benzhydryl(methyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18149953
3-[(5-bromo-2-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17428005

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 51673256) is (5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is COc1ccc(Br)cc1CN(C)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O.
What is the InChIKey of (5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is WHYBCYNUGPACJO-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H26BrN3O3/c1-13-6-4-5-9-19(13)17(24)23(18(25)21-19)12-22(2)11-14-10-15(20)7-8-16(14)26-3/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,21,25)/t13-,19+/m1/s1.
What are the key properties of (5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 424.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 51673256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).