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

C17H26ClN3 — CID 81199802

IUPAC6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCc1cc(C)c(CCl)c(N2CCC3C(CCCN3C)C2)n1
InChIInChI=1S/C17H26ClN3/c1-12-9-13(2)19-17(15(12)10-18)21-8-6-16-14(11-21)5-4-7-20(16)3/h9,14,16H,4-8,10-11H2,1-3H3
InChIKeyQSCSVEHXMSHGJH-UHFFFAOYSA-N
MW307.87 g/mol
LogP3.36
Rot. Bonds2

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

6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 81199802) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID81199802
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCc1cc(C)c(CCl)c(N2CCC3C(CCCN3C)C2)n1
InChIInChI=1S/C17H26ClN3/c1-12-9-13(2)19-17(15(12)10-18)21-8-6-16-14(11-21)5-4-7-20(16)3/h9,14,16H,4-8,10-11H2,1-3H3
InChIKeyQSCSVEHXMSHGJH-UHFFFAOYSA-N
XLogP3.36
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 53.36
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)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of 6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 81199802) is 6-[3-(chloromethyl)-4,6-dimethyl-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)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for 6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is Cc1cc(C)c(CCl)c(N2CCC3C(CCCN3C)C2)n1.
What is the InChIKey of 6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is QSCSVEHXMSHGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-12-9-13(2)19-17(15(12)10-18)21-8-6-16-14(11-21)5-4-7-20(16)3/h9,14,16H,4-8,10-11H2,1-3H3.
What are the key properties of 6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 307.87 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 81199802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).