9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane

C35H54N4O4 — CID 159371216

IUPAC9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane
SMILESC.C1CCOC1.O=C1COCC2(CCN(Cc3ccccc3)CC2)N1.c1ccc(CN2CCC3(CC2)COCCN3)cc1
InChIInChI=1S/C15H20N2O2.C15H22N2O.C4H8O.CH4/c18-14-11-19-12-15(16-14)6-8-17(9-7-15)10-13-4-2-1-3-5-13;1-2-4-14(5-3-1)12-17-9-6-15(7-10-17)13-18-11-8-16-15;1-2-4-5-3-1;/h1-5H,6-12H2,(H,16,18);1-5,16H,6-13H2;1-4H2;1H4
InChIKeyLJTPHBYAWRFZCU-UHFFFAOYSA-N
MW594.84 g/mol
LogP4.24
Rot. Bonds4

About 9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane

9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane (PubChem CID 159371216) has the molecular formula C35H54N4O4 and a molecular weight of 594.84 g/mol. Its IUPAC name is 9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane.

Molecular Properties

Compound Name9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane
PubChem CID159371216
Molecular FormulaC35H54N4O4
Molecular Weight594.84 g/mol
Exact Mass594.41
IUPAC Name9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane
SMILESC.C1CCOC1.O=C1COCC2(CCN(Cc3ccccc3)CC2)N1.c1ccc(CN2CCC3(CC2)COCCN3)cc1
InChIInChI=1S/C15H20N2O2.C15H22N2O.C4H8O.CH4/c18-14-11-19-12-15(16-14)6-8-17(9-7-15)10-13-4-2-1-3-5-13;1-2-4-14(5-3-1)12-17-9-6-15(7-10-17)13-18-11-8-16-15;1-2-4-5-3-1;/h1-5H,6-12H2,(H,16,18);1-5,16H,6-13H2;1-4H2;1H4
InChIKeyLJTPHBYAWRFZCU-UHFFFAOYSA-N
XLogP4.24
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.84
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane with MolForge

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Related Compounds

9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane
CID 58299624
9-benzyl-1,9-diazaspiro[5.5]undecane
CID 25212930
2-benzyl-2,6-diazaspiro[4.5]decan-9-one
CID 22291215
10-benzyl-1,4-dioxa-7,10,13-triazacyclopentadecane-6,14-dione
CID 10088312
3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116708
8-benzyl-1,4,8-oxadiazecan-5-one
CID 110200993
7-benzyl-1,7-diazaspiro[4.4]nonan-2-one
CID 83823846
9-benzyl-2-methyl-4-oxa-1,9-diazaspiro[5.5]undecane
CID 83488700
3-benzyl-18-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116709
18-[(1-benzyltriazol-4-yl)methyl]-3-[(4-methylsulfonylphenyl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116717
(16S,18S)-1'-benzyl-18-[4-(methoxymethyl)triazol-1-yl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116385
1-benzyl-4,4-dimethyl-1,5-diazocane
CID 117014627

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane?
The IUPAC name of 9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane (CID 159371216) is 9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane.
What is the SMILES notation for 9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane?
The canonical SMILES for 9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane is C.C1CCOC1.O=C1COCC2(CCN(Cc3ccccc3)CC2)N1.c1ccc(CN2CCC3(CC2)COCCN3)cc1.
What is the InChIKey of 9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane?
The InChIKey is LJTPHBYAWRFZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2.C15H22N2O.C4H8O.CH4/c18-14-11-19-12-15(16-14)6-8-17(9-7-15)10-13-4-2-1-3-5-13;1-2-4-14(5-3-1)12-17-9-6-15(7-10-17)13-18-11-8-16-15;1-2-4-5-3-1;/h1-5H,6-12H2,(H,16,18);1-5,16H,6-13H2;1-4H2;1H4.
What are the key properties of 9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane?
9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane has a molecular weight of 594.84 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecane;9-benzyl-4-oxa-1,9-diazaspiro[5.5]undecan-2-one;methane;oxolane is sourced from PubChem (CID 159371216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).