(5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

C20H28BrN3O2 — CID 26003013

IUPAC(5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN(C)Cc1ccc(Br)cc1)C2=O
InChIInChI=1S/C20H28BrN3O2/c1-14-9-19(2,3)12-20(10-14)17(25)24(18(26)22-20)13-23(4)11-15-5-7-16(21)8-6-15/h5-8,14H,9-13H2,1-4H3,(H,22,26)/t14-,20-/m0/s1
InChIKeyWKTZBOCWWWNZGW-XOBRGWDASA-N
MW422.37 g/mol
LogP3.98
Rot. Bonds4

About (5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 26003013) has the molecular formula C20H28BrN3O2 and a molecular weight of 422.37 g/mol. Its IUPAC name is (5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID26003013
Molecular FormulaC20H28BrN3O2
Molecular Weight422.37 g/mol
Exact Mass421.14
IUPAC Name(5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN(C)Cc1ccc(Br)cc1)C2=O
InChIInChI=1S/C20H28BrN3O2/c1-14-9-19(2,3)12-20(10-14)17(25)24(18(26)22-20)13-23(4)11-15-5-7-16(21)8-6-15/h5-8,14H,9-13H2,1-4H3,(H,22,26)/t14-,20-/m0/s1
InChIKeyWKTZBOCWWWNZGW-XOBRGWDASA-N
XLogP3.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18190420
(5R,9R)-3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51673238
(5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8002516
N-methoxy-N-methyl-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 43010885
3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2688325
(4-bromo-2-fluorophenyl)methyl 2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 41153495
[2-(4-ethylphenyl)-2-oxoethyl] 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7651777
(5R,9S)-7,7,9-trimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7830866
N-[(3-cyanophenyl)methyl]-N-methyl-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55579678
N-(pyridin-4-ylmethyl)-2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 40713787
(5S)-3-[[benzyl(methyl)amino]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 9184509
N-(4-acetamidophenyl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 18775895

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 26003013) is (5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN(C)Cc1ccc(Br)cc1)C2=O.
What is the InChIKey of (5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is WKTZBOCWWWNZGW-XOBRGWDASA-N. The full InChI is InChI=1S/C20H28BrN3O2/c1-14-9-19(2,3)12-20(10-14)17(25)24(18(26)22-20)13-23(4)11-15-5-7-16(21)8-6-15/h5-8,14H,9-13H2,1-4H3,(H,22,26)/t14-,20-/m0/s1.
What are the key properties of (5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 422.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-3-[[(4-bromophenyl)methyl-methylamino]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26003013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).