N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide

C17H23ClN2O — CID 90679027

IUPACN-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide
SMILESCN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2C1
InChIInChI=1S/C17H23ClN2O/c1-20-10-9-12-3-2-4-16(15(12)11-20)19-17(21)13-5-7-14(18)8-6-13/h5-8,12,15-16H,2-4,9-11H2,1H3,(H,19,21)/t12-,15-,16-/m1/s1
InChIKeyDKGLLPPJPAJWAE-DAXOMENPSA-N
MW306.84 g/mol
LogP3.19
Rot. Bonds2

About N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide

N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide (PubChem CID 90679027) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide
PubChem CID90679027
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC NameN-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide
SMILESCN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2C1
InChIInChI=1S/C17H23ClN2O/c1-20-10-9-12-3-2-4-16(15(12)11-20)19-17(21)13-5-7-14(18)8-6-13/h5-8,12,15-16H,2-4,9-11H2,1H3,(H,19,21)/t12-,15-,16-/m1/s1
InChIKeyDKGLLPPJPAJWAE-DAXOMENPSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide
CID 12596837
N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide
CID 90679028
4-methoxy-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl)benzamide
CID 23620928
3,4,5-trimethoxy-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl)benzamide
CID 23620930
[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate
CID 90679033
4-chloro-N-(2-hydroxycyclopentyl)benzamide
CID 14967652
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 40617766
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877
3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide
CID 10428744
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(4-chlorophenoxy)benzamide
CID 22573492
N-(2-aminocycloheptyl)-4-chlorobenzamide
CID 63258248
4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide
CID 46213935

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide?
The IUPAC name of N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide (CID 90679027) is N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide?
The canonical SMILES for N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide is CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2C1.
What is the InChIKey of N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide?
The InChIKey is DKGLLPPJPAJWAE-DAXOMENPSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-20-10-9-12-3-2-4-16(15(12)11-20)19-17(21)13-5-7-14(18)8-6-13/h5-8,12,15-16H,2-4,9-11H2,1H3,(H,19,21)/t12-,15-,16-/m1/s1.
What are the key properties of N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide?
N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide has a molecular weight of 306.84 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide is sourced from PubChem (CID 90679027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).