8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile

C29H38N4O3 — CID 91558624

IUPAC8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile
SMILESCCN1CC2(CCN(Cc3ccccc3)CC2)OC1=O.N#CC1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O2.C13H16N2O/c1-2-18-13-16(20-15(18)19)8-10-17(11-9-16)12-14-6-4-3-5-7-14;14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12/h3-7H,2,8-13H2,1H3;1-5,16H,6-10H2
InChIKeyRZQNMPCBWCDEIW-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.03
Rot. Bonds5

About 8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile

8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile (PubChem CID 91558624) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile.

Molecular Properties

Compound Name8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile
PubChem CID91558624
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile
SMILESCCN1CC2(CCN(Cc3ccccc3)CC2)OC1=O.N#CC1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O2.C13H16N2O/c1-2-18-13-16(20-15(18)19)8-10-17(11-9-16)12-14-6-4-3-5-7-14;14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12/h3-7H,2,8-13H2,1H3;1-5,16H,6-10H2
InChIKeyRZQNMPCBWCDEIW-UHFFFAOYSA-N
XLogP4.03
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-4-ethyl-2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135332705
2-(9-benzyl-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl)acetic acid
CID 23435681
(5S)-8-benzyl-13-ethyl-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-14-one
CID 129053848
3-benzyl-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11993277
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70746992
2-[[3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 70743685
4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
CID 22975687
8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70723568
4-[[3-(3-methylbutyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid
CID 70776773
8-[(2S)-2-amino-2-phenylacetyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70762711
2-benzyl-6-oxa-2,8-diazaspiro[4.5]decan-7-one
CID 165471452
4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile
CID 70735007

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile?
The IUPAC name of 8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile (CID 91558624) is 8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile.
What is the SMILES notation for 8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile?
The canonical SMILES for 8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile is CCN1CC2(CCN(Cc3ccccc3)CC2)OC1=O.N#CC1(O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile?
The InChIKey is RZQNMPCBWCDEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.C13H16N2O/c1-2-18-13-16(20-15(18)19)8-10-17(11-9-16)12-14-6-4-3-5-7-14;14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12/h3-7H,2,8-13H2,1H3;1-5,16H,6-10H2.
What are the key properties of 8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile?
8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile has a molecular weight of 490.65 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile is sourced from PubChem (CID 91558624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).