(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone

C14H18BrN3O — CID 107520270

IUPAC(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone
SMILESNC1CCCC2CN(C(=O)c3ncccc3Br)CC12
InChIInChI=1S/C14H18BrN3O/c15-11-4-2-6-17-13(11)14(19)18-7-9-3-1-5-12(16)10(9)8-18/h2,4,6,9-10,12H,1,3,5,7-8,16H2
InChIKeyYYUNBYIMKLXNHH-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.04
Rot. Bonds1

About (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone

(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone (PubChem CID 107520270) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone.

Molecular Properties

Compound Name(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone
PubChem CID107520270
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone
SMILESNC1CCCC2CN(C(=O)c3ncccc3Br)CC12
InChIInChI=1S/C14H18BrN3O/c15-11-4-2-6-17-13(11)14(19)18-7-9-3-1-5-12(16)10(9)8-18/h2,4,6,9-10,12H,1,3,5,7-8,16H2
InChIKeyYYUNBYIMKLXNHH-UHFFFAOYSA-N
XLogP2.04
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone?
The IUPAC name of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone (CID 107520270) is (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone.
What is the SMILES notation for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone?
The canonical SMILES for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone is NC1CCCC2CN(C(=O)c3ncccc3Br)CC12.
What is the InChIKey of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone?
The InChIKey is YYUNBYIMKLXNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-11-4-2-6-17-13(11)14(19)18-7-9-3-1-5-12(16)10(9)8-18/h2,4,6,9-10,12H,1,3,5,7-8,16H2.
What are the key properties of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone?
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone has a molecular weight of 324.22 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(3-bromo-2-pyridinyl)methanone is sourced from PubChem (CID 107520270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).