6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C15H22ClN3 — CID 81198785

IUPAC6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(c3ncccc3CCl)CCC21
InChIInChI=1S/C15H22ClN3/c1-18-8-3-5-13-11-19(9-6-14(13)18)15-12(10-16)4-2-7-17-15/h2,4,7,13-14H,3,5-6,8-11H2,1H3
InChIKeyLJQOCHGJXGBPNR-UHFFFAOYSA-N
MW279.81 g/mol
LogP2.74
Rot. Bonds2

About 6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 81198785) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID81198785
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(c3ncccc3CCl)CCC21
InChIInChI=1S/C15H22ClN3/c1-18-8-3-5-13-11-19(9-6-14(13)18)15-12(10-16)4-2-7-17-15/h2,4,7,13-14H,3,5-6,8-11H2,1H3
InChIKeyLJQOCHGJXGBPNR-UHFFFAOYSA-N
XLogP2.74
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of 6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 81198785) is 6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for 6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for 6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CN1CCCC2CN(c3ncccc3CCl)CCC21.
What is the InChIKey of 6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is LJQOCHGJXGBPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-18-8-3-5-13-11-19(9-6-14(13)18)15-12(10-16)4-2-7-17-15/h2,4,7,13-14H,3,5-6,8-11H2,1H3.
What are the key properties of 6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 279.81 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 81198785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).