(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane

C17H26N2 — CID 178143612

IUPAC(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
SMILESc1ccc(CN2CCCC[C@H]3NCCCC[C@@H]32)cc1
InChIInChI=1S/C17H26N2/c1-2-8-15(9-3-1)14-19-13-7-5-10-16-17(19)11-4-6-12-18-16/h1-3,8-9,16-18H,4-7,10-14H2/t16-,17+/m1/s1
InChIKeyMZINWYNFRHKKID-SJORKVTESA-N
MW258.41 g/mol
LogP3.18
Rot. Bonds2

About (1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane

(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane (PubChem CID 178143612) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane.

Molecular Properties

Compound Name(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
PubChem CID178143612
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
SMILESc1ccc(CN2CCCC[C@H]3NCCCC[C@@H]32)cc1
InChIInChI=1S/C17H26N2/c1-2-8-15(9-3-1)14-19-13-7-5-10-16-17(19)11-4-6-12-18-16/h1-3,8-9,16-18H,4-7,10-14H2/t16-,17+/m1/s1
InChIKeyMZINWYNFRHKKID-SJORKVTESA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane 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

(2R)-1-benzyl-2-[(2R)-pyrrolidin-2-yl]piperidine
CID 124710332
(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen
CID 178143543
4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine
CID 144745554
1-[(4-iodophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 65477853
(3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
CID 178143434
1-[(3-cyclopropylphenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 79972574
(3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
CID 178143551
1-(2-phenylethyl)-2-pyrrolidin-2-ylpyrrolidine
CID 62273352
1-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 63256920
1-[(4-chloro-3-fluorophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 63256226
1-[(2,6-difluorophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 63256349
1-(2,2-difluoro-2-phenylethyl)-2-pyrrolidin-2-ylpiperidine
CID 116790042

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane?
The IUPAC name of (1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane (CID 178143612) is (1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane.
What is the SMILES notation for (1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane?
The canonical SMILES for (1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane is c1ccc(CN2CCCC[C@H]3NCCCC[C@@H]32)cc1.
What is the InChIKey of (1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane?
The InChIKey is MZINWYNFRHKKID-SJORKVTESA-N. The full InChI is InChI=1S/C17H26N2/c1-2-8-15(9-3-1)14-19-13-7-5-10-16-17(19)11-4-6-12-18-16/h1-3,8-9,16-18H,4-7,10-14H2/t16-,17+/m1/s1.
What are the key properties of (1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane?
(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane has a molecular weight of 258.41 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane is sourced from PubChem (CID 178143612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).