[(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C17H22N4O5 — CID 7251254

IUPAC[(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O
InChIInChI=1S/C17H22N4O5/c1-10-5-3-4-6-17(10)15(24)21(16(25)20-17)8-14(23)26-9-13(22)12(7-18)11(2)19/h10,12,19H,3-6,8-9H2,1-2H3,(H,20,25)/b19-11+/t10-,12+,17+/m1/s1
InChIKeyYRUBVQNFTNNCLC-HKMAUCNJSA-N
MW362.39 g/mol
LogP0.78
Rot. Bonds6

About [(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 7251254) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is [(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name[(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID7251254
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name[(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O
InChIInChI=1S/C17H22N4O5/c1-10-5-3-4-6-17(10)15(24)21(16(25)20-17)8-14(23)26-9-13(22)12(7-18)11(2)19/h10,12,19H,3-6,8-9H2,1-2H3,(H,20,25)/b19-11+/t10-,12+,17+/m1/s1
InChIKeyYRUBVQNFTNNCLC-HKMAUCNJSA-N
XLogP0.78
TPSA140.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955763
[2-(dimethylamino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955397
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955473
[2-(2-cyanoethylamino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955355
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11935086
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469836
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955478
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 16570338
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11906599
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469634
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11936295
phenacyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480580

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 7251254) is [(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for [(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for [(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O.
What is the InChIKey of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is YRUBVQNFTNNCLC-HKMAUCNJSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-10-5-3-4-6-17(10)15(24)21(16(25)20-17)8-14(23)26-9-13(22)12(7-18)11(2)19/h10,12,19H,3-6,8-9H2,1-2H3,(H,20,25)/b19-11+/t10-,12+,17+/m1/s1.
What are the key properties of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 362.39 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-4-imino-2-oxopentyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 7251254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).