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

C14H18BrN3O — CID 166390716

IUPAC[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone
SMILESNc1cc(C(=O)N2C[C@H]3CCCC[C@H]3C2)cnc1Br
InChIInChI=1S/C14H18BrN3O/c15-13-12(16)5-11(6-17-13)14(19)18-7-9-3-1-2-4-10(9)8-18/h5-6,9-10H,1-4,7-8,16H2/t9-,10+
InChIKeyKSFYFJJFCLYYDZ-AOOOYVTPSA-N
MW324.22 g/mol
LogP2.69
Rot. Bonds1

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

[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone (PubChem CID 166390716) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone
PubChem CID166390716
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone
SMILESNc1cc(C(=O)N2C[C@H]3CCCC[C@H]3C2)cnc1Br
InChIInChI=1S/C14H18BrN3O/c15-13-12(16)5-11(6-17-13)14(19)18-7-9-3-1-2-4-10(9)8-18/h5-6,9-10H,1-4,7-8,16H2/t9-,10+
InChIKeyKSFYFJJFCLYYDZ-AOOOYVTPSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone with MolForge

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Related Compounds

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-amino-4-bromophenyl)methanone
CID 115558697
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
CID 55037357
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
CID 119788128
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone
CID 62236710
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid
CID 174108509
(5,6-diamino-3-pyridinyl)-piperidin-1-ylmethanone
CID 139832748
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)pyrazine-2-carboxylic acid
CID 120689040
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-bromo-5-chlorophenyl)methanone
CID 103827020
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone
CID 115558668
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(quinoxalin-6-yl)methanone
CID 121184096
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone?
The IUPAC name of [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone (CID 166390716) is [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone.
What is the SMILES notation for [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone?
The canonical SMILES for [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone is Nc1cc(C(=O)N2C[C@H]3CCCC[C@H]3C2)cnc1Br.
What is the InChIKey of [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone?
The InChIKey is KSFYFJJFCLYYDZ-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-13-12(16)5-11(6-17-13)14(19)18-7-9-3-1-2-4-10(9)8-18/h5-6,9-10H,1-4,7-8,16H2/t9-,10+.
What are the key properties of [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone?
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone has a molecular weight of 324.22 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-amino-6-bromo-3-pyridinyl)methanone is sourced from PubChem (CID 166390716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).