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

C18H33BrN2 — CID 81200320

IUPAC6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(CC3(CBr)CCCCCC3)CCC21
InChIInChI=1S/C18H33BrN2/c1-20-11-6-7-16-13-21(12-8-17(16)20)15-18(14-19)9-4-2-3-5-10-18/h16-17H,2-15H2,1H3
InChIKeyWNMNWXTWBLNBHS-UHFFFAOYSA-N
MW357.38 g/mol
LogP4.14
Rot. Bonds3

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

6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 81200320) has the molecular formula C18H33BrN2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID81200320
Molecular FormulaC18H33BrN2
Molecular Weight357.38 g/mol
Exact Mass356.18
IUPAC Name6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(CC3(CBr)CCCCCC3)CCC21
InChIInChI=1S/C18H33BrN2/c1-20-11-6-7-16-13-21(12-8-17(16)20)15-18(14-19)9-4-2-3-5-10-18/h16-17H,2-15H2,1H3
InChIKeyWNMNWXTWBLNBHS-UHFFFAOYSA-N
XLogP4.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(bromomethyl)cycloheptyl]methyl]-1,2-dimethylpiperazine
CID 65008123
1-[[1-(bromomethyl)cycloheptyl]methyl]-3-ethylpiperidine
CID 65010517
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolan-3-amine
CID 81199039
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-(methoxymethyl)piperidine
CID 106588374
1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine
CID 65010468
(4aR,8aR)-1-[[1-(bromomethyl)cyclohexyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727759
1-[[1-(bromomethyl)cycloheptyl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65319651
[1-[[1-(bromomethyl)cyclopentyl]methyl]pyrrolidin-3-yl]methanol
CID 112628015
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxypiperidine
CID 65002170
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methylsulfanylpiperidine
CID 114237774
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid
CID 81200543
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-3-carbaldehyde
CID 81200332

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of 6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 81200320) is 6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for 6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for 6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CN1CCCC2CN(CC3(CBr)CCCCCC3)CCC21.
What is the InChIKey of 6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is WNMNWXTWBLNBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BrN2/c1-20-11-6-7-16-13-21(12-8-17(16)20)15-18(14-19)9-4-2-3-5-10-18/h16-17H,2-15H2,1H3.
What are the key properties of 6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 357.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(bromomethyl)cycloheptyl]methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 81200320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).