3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol

C35H32N2O3 — CID 136731917

IUPAC3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
SMILESCOc1ccc2ccccc2c1-c1c(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccccc2O)cc2ccccc12
InChIInChI=1S/C35H32N2O3/c1-40-32-19-18-23-10-2-5-13-27(23)33(32)34-28-14-6-3-11-24(28)20-26(35(34)39)22-37-30-16-8-7-15-29(30)36-21-25-12-4-9-17-31(25)38/h2-6,9-14,17-22,29-30,38-39H,7-8,15-16H2,1H3/b36-21+,37-22+/t29-,30-/m1/s1
InChIKeyMTHPVACBTGFGOS-KAYIIQPESA-N
MW528.65 g/mol
LogP7.93
Rot. Bonds6

About 3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol

3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol (PubChem CID 136731917) has the molecular formula C35H32N2O3 and a molecular weight of 528.65 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol.

Molecular Properties

Compound Name3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
PubChem CID136731917
Molecular FormulaC35H32N2O3
Molecular Weight528.65 g/mol
Exact Mass528.24
IUPAC Name3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
SMILESCOc1ccc2ccccc2c1-c1c(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccccc2O)cc2ccccc12
InChIInChI=1S/C35H32N2O3/c1-40-32-19-18-23-10-2-5-13-27(23)33(32)34-28-14-6-3-11-24(28)20-26(35(34)39)22-37-30-16-8-7-15-29(30)36-21-25-12-4-9-17-31(25)38/h2-6,9-14,17-22,29-30,38-39H,7-8,15-16H2,1H3/b36-21+,37-22+/t29-,30-/m1/s1
InChIKeyMTHPVACBTGFGOS-KAYIIQPESA-N
XLogP7.93
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-5-(4-methoxy-1-naphthyl)-3,3-dimethyl-4H-isoquinoline
CID 49845217
5-(4-hydroxy-5-methoxy-1-naphthyl)-3,3-dimethyl-4H-isoquinolin-8-ol
CID 136002517
5-(4-Hydroxy-5-methoxy-1-naphthyl)-3,4-dihydroisoquinolin-8-ol
CID 136002544
8-Methoxy-5-(4-methoxy-1-naphthyl)-3,4-dihydroisoquinoline
CID 49845218
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyliminomethyl]naphthalen-2-ol
CID 136087061
1-{(E)-[(2E)-(4-methoxybenzylidene)hydrazinylidene]methyl}naphthalen-2-ol
CID 135549426
(3R)-7-(1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl)-1,3-dimethyl-3,4-dihydroisoquinolin-8-ol
CID 171358384
(1R,2R)-4-(dimethylamino)-1-(3-methoxy-2-naphthyl)-2-(1-naphthyl)-1-phenyl-butan-2-ol
CID 166606394
(1R,2S)-4-(dimethylamino)-1-(3-methoxy-2-naphthyl)-2-(1-naphthyl)-1-phenyl-butan-2-ol
CID 166606618
3-[[(1S,2S)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol
CID 135405367
2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol
CID 135471088
4-[8-[4-hydroxy-5-[[(2R)-1-hydroxypropan-2-yl]iminomethyl]-2-methylphenyl]naphthalen-1-yl]-2-[[(2R)-1-hydroxypropan-2-yl]iminomethyl]-5-methylphenol
CID 136033455

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol?
The IUPAC name of 3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol (CID 136731917) is 3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol.
What is the SMILES notation for 3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol?
The canonical SMILES for 3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol is COc1ccc2ccccc2c1-c1c(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccccc2O)cc2ccccc12.
What is the InChIKey of 3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol?
The InChIKey is MTHPVACBTGFGOS-KAYIIQPESA-N. The full InChI is InChI=1S/C35H32N2O3/c1-40-32-19-18-23-10-2-5-13-27(23)33(32)34-28-14-6-3-11-24(28)20-26(35(34)39)22-37-30-16-8-7-15-29(30)36-21-25-12-4-9-17-31(25)38/h2-6,9-14,17-22,29-30,38-39H,7-8,15-16H2,1H3/b36-21+,37-22+/t29-,30-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol?
3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol has a molecular weight of 528.65 g/mol, XLogP of 7.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol is sourced from PubChem (CID 136731917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).