(3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

C13H16BrN3O — CID 71295564

IUPAC(3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCOc1ncc(Br)cc1C1=N[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C13H16BrN3O/c1-18-13-9(6-8(14)7-15-13)12-16-10-4-2-3-5-11(10)17-12/h6-7,10-11H,2-5H2,1H3,(H,16,17)/t10-,11-/m0/s1
InChIKeySTINBMNUDWFJQZ-QWRGUYRKSA-N
MW310.19 g/mol
LogP2.51
Rot. Bonds2

About (3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

(3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (PubChem CID 71295564) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is (3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name(3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
PubChem CID71295564
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name(3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCOc1ncc(Br)cc1C1=N[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C13H16BrN3O/c1-18-13-9(6-8(14)7-15-13)12-16-10-4-2-3-5-11(10)17-12/h6-7,10-11H,2-5H2,1H3,(H,16,17)/t10-,11-/m0/s1
InChIKeySTINBMNUDWFJQZ-QWRGUYRKSA-N
XLogP2.51
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of (3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (CID 71295564) is (3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for (3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for (3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is COc1ncc(Br)cc1C1=N[C@H]2CCCC[C@@H]2N1.
What is the InChIKey of (3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is STINBMNUDWFJQZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-18-13-9(6-8(14)7-15-13)12-16-10-4-2-3-5-11(10)17-12/h6-7,10-11H,2-5H2,1H3,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of (3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
(3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 310.19 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(5-bromo-2-methoxy-3-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 71295564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).