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

C14H16Cl2N2 — CID 87915564

IUPAC(4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline
SMILESClc1cc(C2=CCC[C@@H]3CCCN[C@H]23)cnc1Cl
InChIInChI=1S/C14H16Cl2N2/c15-12-7-10(8-18-14(12)16)11-5-1-3-9-4-2-6-17-13(9)11/h5,7-9,13,17H,1-4,6H2/t9-,13+/m1/s1
InChIKeyUSEBSZPFCNIKDH-RNCFNFMXSA-N
MW283.20 g/mol
LogP3.93
Rot. Bonds1

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

(4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline (PubChem CID 87915564) has the molecular formula C14H16Cl2N2 and a molecular weight of 283.20 g/mol. Its IUPAC name is (4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline.

Molecular Properties

Compound Name(4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline
PubChem CID87915564
Molecular FormulaC14H16Cl2N2
Molecular Weight283.20 g/mol
Exact Mass282.07
IUPAC Name(4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline
SMILESClc1cc(C2=CCC[C@@H]3CCCN[C@H]23)cnc1Cl
InChIInChI=1S/C14H16Cl2N2/c15-12-7-10(8-18-14(12)16)11-5-1-3-9-4-2-6-17-13(9)11/h5,7-9,13,17H,1-4,6H2/t9-,13+/m1/s1
InChIKeyUSEBSZPFCNIKDH-RNCFNFMXSA-N
XLogP3.93
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 ≤ 53.93
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)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline?
The IUPAC name of (4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline (CID 87915564) is (4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline.
What is the SMILES notation for (4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline?
The canonical SMILES for (4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline is Clc1cc(C2=CCC[C@@H]3CCCN[C@H]23)cnc1Cl.
What is the InChIKey of (4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline?
The InChIKey is USEBSZPFCNIKDH-RNCFNFMXSA-N. The full InChI is InChI=1S/C14H16Cl2N2/c15-12-7-10(8-18-14(12)16)11-5-1-3-9-4-2-6-17-13(9)11/h5,7-9,13,17H,1-4,6H2/t9-,13+/m1/s1.
What are the key properties of (4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline?
(4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline has a molecular weight of 283.20 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline is sourced from PubChem (CID 87915564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).