2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C15H20Cl2N2 — CID 116518828

IUPAC2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClc1cc(Cl)c(CN2CCC3CCCCC3C2)cn1
InChIInChI=1S/C15H20Cl2N2/c16-14-7-15(17)18-8-13(14)10-19-6-5-11-3-1-2-4-12(11)9-19/h7-8,11-12H,1-6,9-10H2
InChIKeyYKNZRLZQNKVQFO-UHFFFAOYSA-N
MW299.24 g/mol
LogP4.40
Rot. Bonds2

About 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 116518828) has the molecular formula C15H20Cl2N2 and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID116518828
Molecular FormulaC15H20Cl2N2
Molecular Weight299.24 g/mol
Exact Mass298.10
IUPAC Name2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClc1cc(Cl)c(CN2CCC3CCCCC3C2)cn1
InChIInChI=1S/C15H20Cl2N2/c16-14-7-15(17)18-8-13(14)10-19-6-5-11-3-1-2-4-12(11)9-19/h7-8,11-12H,1-6,9-10H2
InChIKeyYKNZRLZQNKVQFO-UHFFFAOYSA-N
XLogP4.40
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichloro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 116518981
[1-[(4,6-dichloro-3-pyridinyl)methyl]piperidin-3-yl]methanamine
CID 116519780
2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 116519047
2,4-dichloro-5-[(4-methoxypiperidin-1-yl)methyl]pyridine
CID 116518803
2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62470912
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
CID 102666075
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
2,4-dichloro-5-[(2-propylpiperidin-1-yl)methyl]pyridine
CID 116519073
1-[1-[(4,6-dichloro-3-pyridinyl)methyl]piperidin-2-yl]propan-2-ol
CID 112748009
1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylazetidin-3-ol
CID 116519896
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
CID 124746618
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridin-2-amine
CID 55046361

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 116518828) is 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is Clc1cc(Cl)c(CN2CCC3CCCCC3C2)cn1.
What is the InChIKey of 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is YKNZRLZQNKVQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2/c16-14-7-15(17)18-8-13(14)10-19-6-5-11-3-1-2-4-12(11)9-19/h7-8,11-12H,1-6,9-10H2.
What are the key properties of 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 299.24 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 116518828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).