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

C15H20N2O3 — CID 104894014

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide
SMILESO=C(NC1CC[C@H]2CNC[C@H]2C1)c1cccc(O)c1O
InChIInChI=1S/C15H20N2O3/c18-13-3-1-2-12(14(13)19)15(20)17-11-5-4-9-7-16-8-10(9)6-11/h1-3,9-11,16,18-19H,4-8H2,(H,17,20)/t9-,10+,11?/m0/s1
InChIKeyOAHHCCWOXZMZAC-MTULOOOASA-N
MW276.34 g/mol
LogP1.22
Rot. Bonds2

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

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide (PubChem CID 104894014) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide
PubChem CID104894014
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide
SMILESO=C(NC1CC[C@H]2CNC[C@H]2C1)c1cccc(O)c1O
InChIInChI=1S/C15H20N2O3/c18-13-3-1-2-12(14(13)19)15(20)17-11-5-4-9-7-16-8-10(9)6-11/h1-3,9-11,16,18-19H,4-8H2,(H,17,20)/t9-,10+,11?/m0/s1
InChIKeyOAHHCCWOXZMZAC-MTULOOOASA-N
XLogP1.22
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide
CID 43603844
2,3-dihydroxy-N-(4-hydroxycyclohexyl)benzamide
CID 104966719
2,3-dihydroxy-N-piperidin-3-ylbenzamide
CID 114343480
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,4-difluorobenzamide
CID 43603814
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide
CID 107675666
2,3-dihydroxy-N-[4-(propylamino)cyclohexyl]benzamide
CID 114343472
2,3-dihydroxy-N-(4-propylcyclohexyl)benzamide
CID 114344117
methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate
CID 114345140
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,5-dimethylfuran-3-carboxamide
CID 43603808
2,3-dihydroxy-N-(thiolan-3-yl)benzamide
CID 103063299
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide
CID 43603743
N-cyclopropyl-2-hydroxy-3-iodobenzamide
CID 57086606

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]-2,3-dihydroxybenzamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide (CID 104894014) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide is O=C(NC1CC[C@H]2CNC[C@H]2C1)c1cccc(O)c1O.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide?
The InChIKey is OAHHCCWOXZMZAC-MTULOOOASA-N. The full InChI is InChI=1S/C15H20N2O3/c18-13-3-1-2-12(14(13)19)15(20)17-11-5-4-9-7-16-8-10(9)6-11/h1-3,9-11,16,18-19H,4-8H2,(H,17,20)/t9-,10+,11?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide has a molecular weight of 276.34 g/mol, XLogP of 1.22, 2 rotatable bonds, 4 hydrogen bond donors, and 4 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]-2,3-dihydroxybenzamide is sourced from PubChem (CID 104894014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).