3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile

C18H28N4O3 — CID 95598071

IUPAC3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
SMILESCC1CCC2(CC1)NC(=O)N(CN(CCC#N)C[C@@H]1CCOC1)C2=O
InChIInChI=1S/C18H28N4O3/c1-14-3-6-18(7-4-14)16(23)22(17(24)20-18)13-21(9-2-8-19)11-15-5-10-25-12-15/h14-15H,2-7,9-13H2,1H3,(H,20,24)/t14?,15-,18?/m0/s1
InChIKeyLRHGIPCRCJEBNL-CSLYMUCUSA-N
MW348.45 g/mol
LogP1.70
Rot. Bonds6

About 3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile

3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile (PubChem CID 95598071) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
PubChem CID95598071
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
SMILESCC1CCC2(CC1)NC(=O)N(CN(CCC#N)C[C@@H]1CCOC1)C2=O
InChIInChI=1S/C18H28N4O3/c1-14-3-6-18(7-4-14)16(23)22(17(24)20-18)13-21(9-2-8-19)11-15-5-10-25-12-15/h14-15H,2-7,9-13H2,1H3,(H,20,24)/t14?,15-,18?/m0/s1
InChIKeyLRHGIPCRCJEBNL-CSLYMUCUSA-N
XLogP1.70
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.70
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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 56785510
3-[2-cyclopentylethyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
CID 96509650
3-ethyl-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 60642768
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-ethyl-N-(oxolan-3-ylmethyl)butanamide
CID 55744687
8-methyl-3-[[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 26012278
3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 75373487
3-(cyclohexylmethyl)-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7170081
8-methyl-3-(oxolan-2-ylmethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4825972
3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
CID 95633268
3-[(3-methoxyphenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 56794343
2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetaldehyde
CID 62025356
3-[[1-(bromomethyl)cyclopropyl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 65008305

Frequently Asked Questions

What is the IUPAC name of 3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile?
The IUPAC name of 3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile (CID 95598071) is 3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile.
What is the SMILES notation for 3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile?
The canonical SMILES for 3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile is CC1CCC2(CC1)NC(=O)N(CN(CCC#N)C[C@@H]1CCOC1)C2=O.
What is the InChIKey of 3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile?
The InChIKey is LRHGIPCRCJEBNL-CSLYMUCUSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-14-3-6-18(7-4-14)16(23)22(17(24)20-18)13-21(9-2-8-19)11-15-5-10-25-12-15/h14-15H,2-7,9-13H2,1H3,(H,20,24)/t14?,15-,18?/m0/s1.
What are the key properties of 3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile?
3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile has a molecular weight of 348.45 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 95598071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).