(4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline

C15H19BrN2O — CID 87915016

IUPAC(4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline
SMILESCOc1cc(C2=CC[C@@H]3CCCN[C@@H]3C2)cnc1Br
InChIInChI=1S/C15H19BrN2O/c1-19-14-8-12(9-18-15(14)16)11-5-4-10-3-2-6-17-13(10)7-11/h5,8-10,13,17H,2-4,6-7H2,1H3/t10-,13+/m0/s1
InChIKeyRXKUUVCFPIOSQL-GXFFZTMASA-N
MW323.23 g/mol
LogP3.40
Rot. Bonds2

About (4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline

(4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline (PubChem CID 87915016) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is (4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline.

Molecular Properties

Compound Name(4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline
PubChem CID87915016
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name(4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline
SMILESCOc1cc(C2=CC[C@@H]3CCCN[C@@H]3C2)cnc1Br
InChIInChI=1S/C15H19BrN2O/c1-19-14-8-12(9-18-15(14)16)11-5-4-10-3-2-6-17-13(10)7-11/h5,8-10,13,17H,2-4,6-7H2,1H3/t10-,13+/m0/s1
InChIKeyRXKUUVCFPIOSQL-GXFFZTMASA-N
XLogP3.40
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline?
The IUPAC name of (4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline (CID 87915016) is (4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline.
What is the SMILES notation for (4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline?
The canonical SMILES for (4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline is COc1cc(C2=CC[C@@H]3CCCN[C@@H]3C2)cnc1Br.
What is the InChIKey of (4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline?
The InChIKey is RXKUUVCFPIOSQL-GXFFZTMASA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-19-14-8-12(9-18-15(14)16)11-5-4-10-3-2-6-17-13(10)7-11/h5,8-10,13,17H,2-4,6-7H2,1H3/t10-,13+/m0/s1.
What are the key properties of (4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline?
(4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline has a molecular weight of 323.23 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline is sourced from PubChem (CID 87915016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).