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

C17H22Cl2N2O — CID 90679028

IUPACN-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide
SMILESCN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)[C@H]2C1
InChIInChI=1S/C17H22Cl2N2O/c1-21-8-7-11-3-2-4-16(13(11)10-21)20-17(22)12-5-6-14(18)15(19)9-12/h5-6,9,11,13,16H,2-4,7-8,10H2,1H3,(H,20,22)/t11-,13+,16-/m1/s1
InChIKeyMWEVQAAGLFTBSC-PVXIVEMSSA-N
MW341.28 g/mol
LogP3.84
Rot. Bonds2

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

N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide (PubChem CID 90679028) has the molecular formula C17H22Cl2N2O and a molecular weight of 341.28 g/mol. Its IUPAC name is N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide
PubChem CID90679028
Molecular FormulaC17H22Cl2N2O
Molecular Weight341.28 g/mol
Exact Mass340.11
IUPAC NameN-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide
SMILESCN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)[C@H]2C1
InChIInChI=1S/C17H22Cl2N2O/c1-21-8-7-11-3-2-4-16(13(11)10-21)20-17(22)12-5-6-14(18)15(19)9-12/h5-6,9,11,13,16H,2-4,7-8,10H2,1H3,(H,20,22)/t11-,13+,16-/m1/s1
InChIKeyMWEVQAAGLFTBSC-PVXIVEMSSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide
CID 90679027
4-methoxy-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl)benzamide
CID 23620928
4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide
CID 12596837
3,4,5-trimethoxy-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl)benzamide
CID 23620930
3,4-dichloro-N-[2-(chloromethyl)cyclohexyl]benzamide
CID 106366901
3,4-dichloro-N-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]benzamide
CID 23587601
3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide
CID 10428744
2-[(3-chloro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64815140
3-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 104956646
[(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-chlorocyclopentyl)-3-methylbenzamide
CID 106444087
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-4-methoxybenzamide
CID 3980105

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide?
The IUPAC name of N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide (CID 90679028) is N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide is CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)[C@H]2C1.
What is the InChIKey of N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide?
The InChIKey is MWEVQAAGLFTBSC-PVXIVEMSSA-N. The full InChI is InChI=1S/C17H22Cl2N2O/c1-21-8-7-11-3-2-4-16(13(11)10-21)20-17(22)12-5-6-14(18)15(19)9-12/h5-6,9,11,13,16H,2-4,7-8,10H2,1H3,(H,20,22)/t11-,13+,16-/m1/s1.
What are the key properties of N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide?
N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide has a molecular weight of 341.28 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide is sourced from PubChem (CID 90679028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).