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

C17H25ClN2O4 — CID 172910364

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride
SMILESCOc1cccc(C(=O)N[C@H]2C[C@H]3CNC[C@H]3C[C@@H]2O)c1OC.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-22-15-5-3-4-12(16(15)23-2)17(21)19-13-6-10-8-18-9-11(10)7-14(13)20;/h3-5,10-11,13-14,18,20H,6-9H2,1-2H3,(H,19,21);1H/t10-,11+,13-,14-;/m0./s1
InChIKeyLYQBTXQKNJJTIL-BKOKFWBPSA-N
MW356.85 g/mol
LogP1.21
Rot. Bonds4

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

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride (PubChem CID 172910364) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride
PubChem CID172910364
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride
SMILESCOc1cccc(C(=O)N[C@H]2C[C@H]3CNC[C@H]3C[C@@H]2O)c1OC.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-22-15-5-3-4-12(16(15)23-2)17(21)19-13-6-10-8-18-9-11(10)7-14(13)20;/h3-5,10-11,13-14,18,20H,6-9H2,1-2H3,(H,19,21);1H/t10-,11+,13-,14-;/m0./s1
InChIKeyLYQBTXQKNJJTIL-BKOKFWBPSA-N
XLogP1.21
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride
CID 172909803
N-[(1R,2R)-2-aminocyclohexyl]-2,3-dimethoxybenzamide
CID 93452159
2,3-dimethoxy-N-(5-methylpyrazolidin-3-yl)benzamide
CID 134025519
2,3-dimethoxy-N-[4-(methylamino)cyclohexyl]benzamide
CID 43653208
2,3-dimethoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 13053662
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid
CID 172911117
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride
CID 172912161
2,3,4-trimethoxy-N-(3-methylpiperidin-4-yl)benzamide
CID 120558034
2,3-dimethoxy-N-sulfanylbenzamide
CID 71771535
2,3-dimethoxy-N-[(4-methylpiperidin-3-yl)methyl]benzamide
CID 114955616
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride
CID 172909933
2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid
CID 91780909

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride (CID 172910364) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride is COc1cccc(C(=O)N[C@H]2C[C@H]3CNC[C@H]3C[C@@H]2O)c1OC.Cl.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride?
The InChIKey is LYQBTXQKNJJTIL-BKOKFWBPSA-N. The full InChI is InChI=1S/C17H24N2O4.ClH/c1-22-15-5-3-4-12(16(15)23-2)17(21)19-13-6-10-8-18-9-11(10)7-14(13)20;/h3-5,10-11,13-14,18,20H,6-9H2,1-2H3,(H,19,21);1H/t10-,11+,13-,14-;/m0./s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride is sourced from PubChem (CID 172910364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).