tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C25H32N2O3 — CID 59229809

IUPACtert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2CCCCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H32N2O3/c1-25(2,3)30-24(29)27-17-21-15-22(27)16-26(21)13-7-6-10-23(28)20-12-11-18-8-4-5-9-19(18)14-20/h4-5,8-9,11-12,14,21-22H,6-7,10,13,15-17H2,1-3H3
InChIKeyKKCMLSKEIXLYKR-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.89
Rot. Bonds6

About tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59229809) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59229809
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nametert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2CCCCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H32N2O3/c1-25(2,3)30-24(29)27-17-21-15-22(27)16-26(21)13-7-6-10-23(28)20-12-11-18-8-4-5-9-19(18)14-20/h4-5,8-9,11-12,14,21-22H,6-7,10,13,15-17H2,1-3H3
InChIKeyKKCMLSKEIXLYKR-UHFFFAOYSA-N
XLogP4.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789
tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164861803
tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67205672
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67206277
tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58610730
tert-butyl 5-[3-[4-(methylaminosulfanyl)-2-(trifluoromethylsulfanyl)anilino]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 170584412
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906366
7-hydroxy-1-naphthalen-2-ylheptan-1-one
CID 142086733
8-hydroxy-1-naphthalen-2-yloctan-1-one
CID 23072385
5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
CID 59229826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 59229809) is tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2CCCCC(=O)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KKCMLSKEIXLYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-25(2,3)30-24(29)27-17-21-15-22(27)16-26(21)13-7-6-10-23(28)20-12-11-18-8-4-5-9-19(18)14-20/h4-5,8-9,11-12,14,21-22H,6-7,10,13,15-17H2,1-3H3.
What are the key properties of tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59229809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).