(4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline

C14H16Cl2N2 — CID 87915156

IUPAC(4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline
SMILESClc1cc(C2=C[C@H]3CNCC[C@H]3CC2)cnc1Cl
InChIInChI=1S/C14H16Cl2N2/c15-13-6-12(8-18-14(13)16)10-2-1-9-3-4-17-7-11(9)5-10/h5-6,8-9,11,17H,1-4,7H2/t9-,11+/m1/s1
InChIKeyLZPFMJQAYOAPGG-KOLCDFICSA-N
MW283.20 g/mol
LogP3.79
Rot. Bonds1

About (4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline

(4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline (PubChem CID 87915156) has the molecular formula C14H16Cl2N2 and a molecular weight of 283.20 g/mol. Its IUPAC name is (4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline.

Molecular Properties

Compound Name(4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline
PubChem CID87915156
Molecular FormulaC14H16Cl2N2
Molecular Weight283.20 g/mol
Exact Mass282.07
IUPAC Name(4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline
SMILESClc1cc(C2=C[C@H]3CNCC[C@H]3CC2)cnc1Cl
InChIInChI=1S/C14H16Cl2N2/c15-13-6-12(8-18-14(13)16)10-2-1-9-3-4-17-7-11(9)5-10/h5-6,8-9,11,17H,1-4,7H2/t9-,11+/m1/s1
InChIKeyLZPFMJQAYOAPGG-KOLCDFICSA-N
XLogP3.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline?
The IUPAC name of (4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline (CID 87915156) is (4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline.
What is the SMILES notation for (4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline?
The canonical SMILES for (4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline is Clc1cc(C2=C[C@H]3CNCC[C@H]3CC2)cnc1Cl.
What is the InChIKey of (4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline?
The InChIKey is LZPFMJQAYOAPGG-KOLCDFICSA-N. The full InChI is InChI=1S/C14H16Cl2N2/c15-13-6-12(8-18-14(13)16)10-2-1-9-3-4-17-7-11(9)5-10/h5-6,8-9,11,17H,1-4,7H2/t9-,11+/m1/s1.
What are the key properties of (4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline?
(4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline has a molecular weight of 283.20 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-7-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroisoquinoline is sourced from PubChem (CID 87915156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).