(3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine

C14H24N4 — CID 155982518

IUPAC(3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine
SMILESCN1CCCC[C@@H]2[C@H]1CCN2Cc1cncn1C
InChIInChI=1S/C14H24N4/c1-16-7-4-3-5-14-13(16)6-8-18(14)10-12-9-15-11-17(12)2/h9,11,13-14H,3-8,10H2,1-2H3/t13-,14-/m1/s1
InChIKeyVFCBINLSGHGPQE-ZIAGYGMSSA-N
MW248.37 g/mol
LogP1.48
Rot. Bonds2

About (3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine

(3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine (PubChem CID 155982518) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine.

Molecular Properties

Compound Name(3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine
PubChem CID155982518
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name(3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine
SMILESCN1CCCC[C@@H]2[C@H]1CCN2Cc1cncn1C
InChIInChI=1S/C14H24N4/c1-16-7-4-3-5-14-13(16)6-8-18(14)10-12-9-15-11-17(12)2/h9,11,13-14H,3-8,10H2,1-2H3/t13-,14-/m1/s1
InChIKeyVFCBINLSGHGPQE-ZIAGYGMSSA-N
XLogP1.48
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine?
The IUPAC name of (3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine (CID 155982518) is (3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine.
What is the SMILES notation for (3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine?
The canonical SMILES for (3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine is CN1CCCC[C@@H]2[C@H]1CCN2Cc1cncn1C.
What is the InChIKey of (3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine?
The InChIKey is VFCBINLSGHGPQE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H24N4/c1-16-7-4-3-5-14-13(16)6-8-18(14)10-12-9-15-11-17(12)2/h9,11,13-14H,3-8,10H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine?
(3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine has a molecular weight of 248.37 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepine is sourced from PubChem (CID 155982518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).