2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C45H60N8O11 — CID 161305650

IUPAC2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC.O=C1CC2(CCN(C3CC4CCC(C3)N4C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)CN1.O=C1CC2(CCNCC2)CN1.O=C1CC2CCC(C1)N2C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H28N4O5.C14H14N2O5.C8H14N2O.CH4/c27-20-13-22(14-23-20)7-9-24(10-8-22)18-11-16-1-2-17(12-18)25(16)21(28)31-19-5-3-15(4-6-19)26(29)30;17-12-7-10-1-2-11(8-12)15(10)14(18)21-13-5-3-9(4-6-13)16(19)20;11-7-5-8(6-10-7)1-3-9-4-2-8;/h3-6,16-18H,1-2,7-14H2,(H,23,27);3-6,10-11H,1-2,7-8H2;9H,1-6H2,(H,10,11);1H4
InChIKeyVIFCCBYSYIPTNL-UHFFFAOYSA-N
MW889.02 g/mol
LogP5.49
Rot. Bonds5

About 2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 161305650) has the molecular formula C45H60N8O11 and a molecular weight of 889.02 g/mol. Its IUPAC name is 2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID161305650
Molecular FormulaC45H60N8O11
Molecular Weight889.02 g/mol
Exact Mass888.44
IUPAC Name2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC.O=C1CC2(CCN(C3CC4CCC(C3)N4C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)CN1.O=C1CC2(CCNCC2)CN1.O=C1CC2CCC(C1)N2C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H28N4O5.C14H14N2O5.C8H14N2O.CH4/c27-20-13-22(14-23-20)7-9-24(10-8-22)18-11-16-1-2-17(12-18)25(16)21(28)31-19-5-3-15(4-6-19)26(29)30;17-12-7-10-1-2-11(8-12)15(10)14(18)21-13-5-3-9(4-6-13)16(19)20;11-7-5-8(6-10-7)1-3-9-4-2-8;/h3-6,16-18H,1-2,7-14H2,(H,23,27);3-6,10-11H,1-2,7-8H2;9H,1-6H2,(H,10,11);1H4
InChIKeyVIFCCBYSYIPTNL-UHFFFAOYSA-N
XLogP5.49
TPSA235.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.02
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

2,8-diazaspiro[4.5]decan-3-one;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159257909
tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159196424
2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 157147022
(4-nitrophenyl) 2-oxoimidazolidine-1-carboxylate
CID 13464302
(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate
CID 175471409
7-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonane;hydrochloride
CID 177197386
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
2-(4-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718684
(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 176905756
2-(4-aminophenyl)-2-methylpropanedinitrile;2-[4-(6-azaspiro[3.4]octan-2-ylamino)phenyl]-2-methylpropanedinitrile;tert-butyl 2-[4-(1,1-dicyanoethyl)anilino]-6-azaspiro[3.4]octane-6-carboxylate;tert-butyl 2-oxo-6-azaspiro[3.4]octane-6-carboxylate;2-methyl-2-(4-nitrophenyl)propanedinitrile
CID 165042913
(4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate
CID 158325102

Frequently Asked Questions

What is the IUPAC name of 2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 161305650) is 2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is C.O=C1CC2(CCN(C3CC4CCC(C3)N4C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)CN1.O=C1CC2(CCNCC2)CN1.O=C1CC2CCC(C1)N2C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VIFCCBYSYIPTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5.C14H14N2O5.C8H14N2O.CH4/c27-20-13-22(14-23-20)7-9-24(10-8-22)18-11-16-1-2-17(12-18)25(16)21(28)31-19-5-3-15(4-6-19)26(29)30;17-12-7-10-1-2-11(8-12)15(10)14(18)21-13-5-3-9(4-6-13)16(19)20;11-7-5-8(6-10-7)1-3-9-4-2-8;/h3-6,16-18H,1-2,7-14H2,(H,23,27);3-6,10-11H,1-2,7-8H2;9H,1-6H2,(H,10,11);1H4.
What are the key properties of 2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 889.02 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diazaspiro[4.5]decan-3-one;methane;(4-nitrophenyl) 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;(4-nitrophenyl) 3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 161305650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).