(5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C21H31N3O4 — CID 11938004

IUPAC(5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(C)c(CN(C)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1OC
InChIInChI=1S/C21H31N3O4/c1-14-10-17(27-4)18(28-5)11-16(14)12-23(3)13-24-19(25)21(22-20(24)26)9-7-6-8-15(21)2/h10-11,15H,6-9,12-13H2,1-5H3,(H,22,26)/t15-,21-/m0/s1
InChIKeyQXCFVTCMVGAYHW-BTYIYWSLSA-N
MW389.50 g/mol
LogP2.90
Rot. Bonds6

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

(5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 11938004) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID11938004
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(C)c(CN(C)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1OC
InChIInChI=1S/C21H31N3O4/c1-14-10-17(27-4)18(28-5)11-16(14)12-23(3)13-24-19(25)21(22-20(24)26)9-7-6-8-15(21)2/h10-11,15H,6-9,12-13H2,1-5H3,(H,22,26)/t15-,21-/m0/s1
InChIKeyQXCFVTCMVGAYHW-BTYIYWSLSA-N
XLogP2.90
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51673256
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
3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17447752
(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
3-[[cyclohexyl(methyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441994
(5S,6R)-3-[(2,5-dimethylphenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7181629
(5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 30014671
(5R,6R)-6-methyl-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9296594
N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 8943432
3-[[benzhydryl(methyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18149953

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 11938004) is (5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is COc1cc(C)c(CN(C)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1OC.
What is the InChIKey of (5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is QXCFVTCMVGAYHW-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-14-10-17(27-4)18(28-5)11-16(14)12-23(3)13-24-19(25)21(22-20(24)26)9-7-6-8-15(21)2/h10-11,15H,6-9,12-13H2,1-5H3,(H,22,26)/t15-,21-/m0/s1.
What are the key properties of (5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 389.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 11938004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).