(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide

C18H25ClN2O2 — CID 135108794

IUPAC(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)Nc3ccc(Cl)cc3C)C[C@@H]21
InChIInChI=1S/C18H25ClN2O2/c1-3-18(23)8-4-5-13-10-21(11-15(13)18)17(22)20-16-7-6-14(19)9-12(16)2/h6-7,9,13,15,23H,3-5,8,10-11H2,1-2H3,(H,20,22)/t13-,15+,18-/m1/s1
InChIKeyJNZTXLRINNXQKH-QIIPPGSGSA-N
MW336.86 g/mol
LogP4.05
Rot. Bonds2

About (3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide

(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide (PubChem CID 135108794) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is (3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
PubChem CID135108794
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)Nc3ccc(Cl)cc3C)C[C@@H]21
InChIInChI=1S/C18H25ClN2O2/c1-3-18(23)8-4-5-13-10-21(11-15(13)18)17(22)20-16-7-6-14(19)9-12(16)2/h6-7,9,13,15,23H,3-5,8,10-11H2,1-2H3,(H,20,22)/t13-,15+,18-/m1/s1
InChIKeyJNZTXLRINNXQKH-QIIPPGSGSA-N
XLogP4.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide with MolForge

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Related Compounds

(3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135093201
(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135090676
N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide
CID 135097797
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone
CID 135111944
(1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70722894
N-(4-chloro-2-methylphenyl)-4-hydroxy-4-(methoxymethyl)piperidine-1-carboxamide
CID 136518198
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
CID 135090763
(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944871
N-(4-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)piperazine-1-carboxamide
CID 47031993
N-(4-chloro-2-methylphenyl)-3,3,4-trimethylpiperidine-1-carboxamide
CID 154861542
N-(4-chloro-2-methylphenyl)-2-ethylpiperidine-1-carboxamide
CID 108990888
N-(4-chloro-2-methylphenyl)-4-[(1S,2S)-2-hydroxycyclopentyl]piperazine-1-carboxamide
CID 95299451

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
The IUPAC name of (3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide (CID 135108794) is (3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide.
What is the SMILES notation for (3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
The canonical SMILES for (3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide is CC[C@@]1(O)CCC[C@@H]2CN(C(=O)Nc3ccc(Cl)cc3C)C[C@@H]21.
What is the InChIKey of (3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
The InChIKey is JNZTXLRINNXQKH-QIIPPGSGSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-3-18(23)8-4-5-13-10-21(11-15(13)18)17(22)20-16-7-6-14(19)9-12(16)2/h6-7,9,13,15,23H,3-5,8,10-11H2,1-2H3,(H,20,22)/t13-,15+,18-/m1/s1.
What are the key properties of (3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide has a molecular weight of 336.86 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide is sourced from PubChem (CID 135108794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).