(5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C21H27ClN4O3 — CID 9146026

IUPAC(5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3cccc(Cl)c3)CC1)C2=O
InChIInChI=1S/C21H27ClN4O3/c1-15-5-2-3-8-21(15)19(28)26(20(29)23-21)14-18(27)25-11-9-24(10-12-25)17-7-4-6-16(22)13-17/h4,6-7,13,15H,2-3,5,8-12,14H2,1H3,(H,23,29)/t15-,21+/m1/s1
InChIKeyKWWLKVNGHMWHIB-VFNWGFHPSA-N
MW418.93 g/mol
LogP2.49
Rot. Bonds3

About (5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9146026) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is (5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID9146026
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name(5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3cccc(Cl)c3)CC1)C2=O
InChIInChI=1S/C21H27ClN4O3/c1-15-5-2-3-8-21(15)19(28)26(20(29)23-21)14-18(27)25-11-9-24(10-12-25)17-7-4-6-16(22)13-17/h4,6-7,13,15H,2-3,5,8-12,14H2,1H3,(H,23,29)/t15-,21+/m1/s1
InChIKeyKWWLKVNGHMWHIB-VFNWGFHPSA-N
XLogP2.49
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.49
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)-6-methyl-3-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9292307
(5R,6R)-3-[2-(azocan-1-yl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8571777
(5R,6S)-3-[2-(azocan-1-yl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8571778
(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469890
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4,8-trione
CID 75392176
(5S,6S)-6-methyl-3-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 94205648
(5R,6R)-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9415287
3-[(3-chlorophenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3330388
3-[2-(4,4-diethylpiperidin-1-yl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 86817043
3-[2-[4-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 119423708
(5S,6R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2680977
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 43001987

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9146026) is (5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3cccc(Cl)c3)CC1)C2=O.
What is the InChIKey of (5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is KWWLKVNGHMWHIB-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-15-5-2-3-8-21(15)19(28)26(20(29)23-21)14-18(27)25-11-9-24(10-12-25)17-7-4-6-16(22)13-17/h4,6-7,13,15H,2-3,5,8-12,14H2,1H3,(H,23,29)/t15-,21+/m1/s1.
What are the key properties of (5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 418.93 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9146026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).