2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C14H19ClN2 — CID 63586162

IUPAC2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClc1cccc(N2CCC3CCCCC3C2)n1
InChIInChI=1S/C14H19ClN2/c15-13-6-3-7-14(16-13)17-9-8-11-4-1-2-5-12(11)10-17/h3,6-7,11-12H,1-2,4-5,8-10H2
InChIKeyCIPQDCZNPXXELQ-UHFFFAOYSA-N
MW250.77 g/mol
LogP3.75
Rot. Bonds1

About 2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 63586162) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is 2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID63586162
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClc1cccc(N2CCC3CCCCC3C2)n1
InChIInChI=1S/C14H19ClN2/c15-13-6-3-7-14(16-13)17-9-8-11-4-1-2-5-12(11)10-17/h3,6-7,11-12H,1-2,4-5,8-10H2
InChIKeyCIPQDCZNPXXELQ-UHFFFAOYSA-N
XLogP3.75
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 53.75
H-Bond Donors ≤ 50
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 2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 63586162) is 2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is Clc1cccc(N2CCC3CCCCC3C2)n1.
What is the InChIKey of 2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is CIPQDCZNPXXELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2/c15-13-6-3-7-14(16-13)17-9-8-11-4-1-2-5-12(11)10-17/h3,6-7,11-12H,1-2,4-5,8-10H2.
What are the key properties of 2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 250.77 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 63586162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).