N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide

C16H22N2O2 — CID 107675666

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CC[C@H]3CNC[C@H]3C2)ccc1O
InChIInChI=1S/C16H22N2O2/c1-10-6-11(3-5-15(10)19)16(20)18-14-4-2-12-8-17-9-13(12)7-14/h3,5-6,12-14,17,19H,2,4,7-9H2,1H3,(H,18,20)/t12-,13+,14?/m0/s1
InChIKeyNTIQNPWAQFKWAR-WLDKUNSKSA-N
MW274.36 g/mol
LogP1.82
Rot. Bonds2

About N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide (PubChem CID 107675666) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide
PubChem CID107675666
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CC[C@H]3CNC[C@H]3C2)ccc1O
InChIInChI=1S/C16H22N2O2/c1-10-6-11(3-5-15(10)19)16(20)18-14-4-2-12-8-17-9-13(12)7-14/h3,5-6,12-14,17,19H,2,4,7-9H2,1H3,(H,18,20)/t12-,13+,14?/m0/s1
InChIKeyNTIQNPWAQFKWAR-WLDKUNSKSA-N
XLogP1.82
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide with MolForge

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Related Compounds

N-cyclohexyl-4-hydroxy-3-methylbenzamide
CID 113355938
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide
CID 43603743
N-cyclopent-3-en-1-yl-4-hydroxy-3-methylbenzamide
CID 103957515
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide
CID 43603844
4-hydroxy-3-methyl-N-(4-propylcyclohexyl)benzamide
CID 107676630
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide
CID 104894014
4-hydroxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)benzamide
CID 107676803
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,5-dimethylfuran-3-carboxamide
CID 43603808
4-hydroxy-3-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 107671970
4-hydroxy-3-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 103951674
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-hydroxy-3-methylbenzamide
CID 103956855
3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107728777

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide (CID 107675666) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide is Cc1cc(C(=O)NC2CC[C@H]3CNC[C@H]3C2)ccc1O.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide?
The InChIKey is NTIQNPWAQFKWAR-WLDKUNSKSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10-6-11(3-5-15(10)19)16(20)18-14-4-2-12-8-17-9-13(12)7-14/h3,5-6,12-14,17,19H,2,4,7-9H2,1H3,(H,18,20)/t12-,13+,14?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide has a molecular weight of 274.36 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide is sourced from PubChem (CID 107675666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).