methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate

C21H19NO4 — CID 56656579

IUPACmethyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccc3ccccc3c2)c2c(O)ccc(O)c21
InChIInChI=1S/C21H19NO4/c1-21(20(25)26-2)18-16(24)10-9-15(23)17(18)19(22-21)14-8-7-12-5-3-4-6-13(12)11-14/h3-11,19,22-24H,1-2H3/t19-,21-/m0/s1
InChIKeyGBGNRNCJPSUMHN-FPOVZHCZSA-N
MW349.39 g/mol
LogP3.33
Rot. Bonds2

About methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate

methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate (PubChem CID 56656579) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate
PubChem CID56656579
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namemethyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccc3ccccc3c2)c2c(O)ccc(O)c21
InChIInChI=1S/C21H19NO4/c1-21(20(25)26-2)18-16(24)10-9-15(23)17(18)19(22-21)14-8-7-12-5-3-4-6-13(12)11-14/h3-11,19,22-24H,1-2H3/t19-,21-/m0/s1
InChIKeyGBGNRNCJPSUMHN-FPOVZHCZSA-N
XLogP3.33
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,5S)-5-methyl-2-naphthalen-2-yl-1,2-dihydropyrrole-3,5-dicarboxylate
CID 10936260
dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-3,7-dimethyl-1,5-dinaphthalen-2-yl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
CID 56656572
methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871427
methyl (6R)-3,4-dimethyl-6-naphthalen-2-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862720
trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
CID 16726888
methyl 2-fluoro-3-naphthalen-2-ylspiro[3.3]heptane-2-carboxylate
CID 176901929
2-[(1S,2S)-4,4-dimethyl-2-naphthalen-2-ylcyclopentyl]naphthalene
CID 132563382
methyl 1-naphthalen-2-yl-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
CID 134925617
2-methoxyethyl (4S)-6-methyl-4-naphthalen-2-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8811004
5-hydroxy-4-(4-methoxyphenyl)-2-methyl-N-phenyl-1,4-dihydroquinoline-3-carboxamide
CID 139228043
methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 50972858
4-[(6R)-5-methoxycarbonyl-4-methyl-6-naphthalen-2-yl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8863697

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate?
The IUPAC name of methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate (CID 56656579) is methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate.
What is the SMILES notation for methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate?
The canonical SMILES for methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate is COC(=O)[C@@]1(C)N[C@@H](c2ccc3ccccc3c2)c2c(O)ccc(O)c21.
What is the InChIKey of methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate?
The InChIKey is GBGNRNCJPSUMHN-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H19NO4/c1-21(20(25)26-2)18-16(24)10-9-15(23)17(18)19(22-21)14-8-7-12-5-3-4-6-13(12)11-14/h3-11,19,22-24H,1-2H3/t19-,21-/m0/s1.
What are the key properties of methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate?
methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate is sourced from PubChem (CID 56656579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).