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

C14H17ClN2 — CID 87915236

IUPAC(4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline
SMILESClc1ccc(C2=CC[C@H]3CCNC[C@H]3C2)cn1
InChIInChI=1S/C14H17ClN2/c15-14-4-3-12(9-17-14)11-2-1-10-5-6-16-8-13(10)7-11/h2-4,9-10,13,16H,1,5-8H2/t10-,13+/m0/s1
InChIKeyVKYYNHDDKMBONA-GXFFZTMASA-N
MW248.76 g/mol
LogP3.14
Rot. Bonds1

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

(4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline (PubChem CID 87915236) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is (4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name(4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline
PubChem CID87915236
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name(4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline
SMILESClc1ccc(C2=CC[C@H]3CCNC[C@H]3C2)cn1
InChIInChI=1S/C14H17ClN2/c15-14-4-3-12(9-17-14)11-2-1-10-5-6-16-8-13(10)7-11/h2-4,9-10,13,16H,1,5-8H2/t10-,13+/m0/s1
InChIKeyVKYYNHDDKMBONA-GXFFZTMASA-N
XLogP3.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline with MolForge

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Related Compounds

(1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene
CID 87915438
5-[(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-5-yl]-2-chloropyridine-3-carbonitrile
CID 87915138
7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57486336
but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 173192131
7-(6-chloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 22647012
2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene
CID 57486326
4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene
CID 57486329
9-(6-chloro-3-pyridinyl)-4-azabicyclo[5.3.1]undecane
CID 57485609
methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 142612409
(3aR,6aS)-5-(6-bromo-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 87915037
(3S)-N-[(6-chloro-3-pyridinyl)methyl]piperidin-3-amine;hydrochloride
CID 71639863
2-chloro-5-[[(3R)-piperidin-3-yl]oxymethyl]pyridine
CID 71639891

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline?
The IUPAC name of (4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline (CID 87915236) is (4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline.
What is the SMILES notation for (4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline?
The canonical SMILES for (4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline is Clc1ccc(C2=CC[C@H]3CCNC[C@H]3C2)cn1.
What is the InChIKey of (4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline?
The InChIKey is VKYYNHDDKMBONA-GXFFZTMASA-N. The full InChI is InChI=1S/C14H17ClN2/c15-14-4-3-12(9-17-14)11-2-1-10-5-6-16-8-13(10)7-11/h2-4,9-10,13,16H,1,5-8H2/t10-,13+/m0/s1.
What are the key properties of (4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline?
(4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline has a molecular weight of 248.76 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline is sourced from PubChem (CID 87915236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).