(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen

C17H30N2 — CID 178143543

IUPAC(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen
SMILESCC.[H][H].c1ccc(CN2CCCC[C@H]3NCC[C@H]32)cc1
InChIInChI=1S/C15H22N2.C2H6.H2/c1-2-6-13(7-3-1)12-17-11-5-4-8-14-15(17)9-10-16-14;1-2;/h1-3,6-7,14-16H,4-5,8-12H2;1-2H3;1H/t14-,15-;;/m1../s1
InChIKeyUGQQNQLFOQFBIY-FXUMYAARSA-N
MW262.44 g/mol
LogP3.68
Rot. Bonds2

About (3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen

(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen (PubChem CID 178143543) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is (3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen.

Molecular Properties

Compound Name(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen
PubChem CID178143543
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen
SMILESCC.[H][H].c1ccc(CN2CCCC[C@H]3NCC[C@H]32)cc1
InChIInChI=1S/C15H22N2.C2H6.H2/c1-2-6-13(7-3-1)12-17-11-5-4-8-14-15(17)9-10-16-14;1-2;/h1-3,6-7,14-16H,4-5,8-12H2;1-2H3;1H/t14-,15-;;/m1../s1
InChIKeyUGQQNQLFOQFBIY-FXUMYAARSA-N
XLogP3.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen 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
(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
(3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
CID 178143434
4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine
CID 144745554
(3aR,8aR)-4-[(3-fluorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
CID 178143551
1-[(4-iodophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 65477853
1-[(3-cyclopropylphenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 79972574
1-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 63256920
1-(2-phenylethyl)-2-pyrrolidin-2-ylpyrrolidine
CID 62273352
(4aS,8aS)-4-benzyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124575094
(4aR,8aS)-4-benzyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124709390
1-benzyl-2-piperidin-3-ylpiperidine
CID 82380311

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen?
The IUPAC name of (3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen (CID 178143543) is (3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen.
What is the SMILES notation for (3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen?
The canonical SMILES for (3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen is CC.[H][H].c1ccc(CN2CCCC[C@H]3NCC[C@H]32)cc1.
What is the InChIKey of (3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen?
The InChIKey is UGQQNQLFOQFBIY-FXUMYAARSA-N. The full InChI is InChI=1S/C15H22N2.C2H6.H2/c1-2-6-13(7-3-1)12-17-11-5-4-8-14-15(17)9-10-16-14;1-2;/h1-3,6-7,14-16H,4-5,8-12H2;1-2H3;1H/t14-,15-;;/m1../s1.
What are the key properties of (3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen?
(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen has a molecular weight of 262.44 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen is sourced from PubChem (CID 178143543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).