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

C15H21Cl2N3 — CID 81199801

IUPAC6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(c3ccc(Cl)c(CCl)n3)CCC21
InChIInChI=1S/C15H21Cl2N3/c1-19-7-2-3-11-10-20(8-6-14(11)19)15-5-4-12(17)13(9-16)18-15/h4-5,11,14H,2-3,6-10H2,1H3
InChIKeyAHKMUAIOXYBDOI-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.39
Rot. Bonds2

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

6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 81199801) has the molecular formula C15H21Cl2N3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID81199801
Molecular FormulaC15H21Cl2N3
Molecular Weight314.26 g/mol
Exact Mass313.11
IUPAC Name6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(c3ccc(Cl)c(CCl)n3)CCC21
InChIInChI=1S/C15H21Cl2N3/c1-19-7-2-3-11-10-20(8-6-14(11)19)15-5-4-12(17)13(9-16)18-15/h4-5,11,14H,2-3,6-10H2,1H3
InChIKeyAHKMUAIOXYBDOI-UHFFFAOYSA-N
XLogP3.39
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.39
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-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of 6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 81199801) is 6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for 6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for 6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CN1CCCC2CN(c3ccc(Cl)c(CCl)n3)CCC21.
What is the InChIKey of 6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is AHKMUAIOXYBDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3/c1-19-7-2-3-11-10-20(8-6-14(11)19)15-5-4-12(17)13(9-16)18-15/h4-5,11,14H,2-3,6-10H2,1H3.
What are the key properties of 6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 314.26 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-6-(chloromethyl)-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 81199801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).