tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate

C25H41N3O3 — CID 144998246

IUPACtert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate
SMILESCN(C)C1(C2=CCCC=C2)CCC2(CC1)CC(=O)N(CCCNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H41N3O3/c1-23(2,3)31-22(30)26-16-9-17-28-19-24(18-21(28)29)12-14-25(15-13-24,27(4)5)20-10-7-6-8-11-20/h7,10-11H,6,8-9,12-19H2,1-5H3,(H,26,30)
InChIKeyDBKKEZBPUUSSAA-UHFFFAOYSA-N
MW431.62 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate

tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate (PubChem CID 144998246) has the molecular formula C25H41N3O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate
PubChem CID144998246
Molecular FormulaC25H41N3O3
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC Nametert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate
SMILESCN(C)C1(C2=CCCC=C2)CCC2(CC1)CC(=O)N(CCCNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H41N3O3/c1-23(2,3)31-22(30)26-16-9-17-28-19-24(18-21(28)29)12-14-25(15-13-24,27(4)5)20-10-7-6-8-11-20/h7,10-11H,6,8-9,12-19H2,1-5H3,(H,26,30)
InChIKeyDBKKEZBPUUSSAA-UHFFFAOYSA-N
XLogP4.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Aminopropyl)-8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-2-azaspiro[4.5]decan-3-one
CID 144998227
tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate;molecular hydrogen
CID 144998245
8-Cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-2-azaspiro[4.5]decan-3-one
CID 144998270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate (CID 144998246) is tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate is CN(C)C1(C2=CCCC=C2)CCC2(CC1)CC(=O)N(CCCNC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate?
The InChIKey is DBKKEZBPUUSSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O3/c1-23(2,3)31-22(30)26-16-9-17-28-19-24(18-21(28)29)12-14-25(15-13-24,27(4)5)20-10-7-6-8-11-20/h7,10-11H,6,8-9,12-19H2,1-5H3,(H,26,30).
What are the key properties of tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate?
tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate has a molecular weight of 431.62 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[8-cyclohexa-1,5-dien-1-yl-8-(dimethylamino)-3-oxo-2-azaspiro[4.5]decan-2-yl]propyl]carbamate is sourced from PubChem (CID 144998246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).