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

C48H50N4O4 — CID 136753837

IUPAC1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol
SMILESOc1ccccc1CN[C@@H]1CCCC[C@H]1/N=C/c1cc2ccccc2c(-c2c(O)c(/C=N/[C@@H]3CCCC[C@H]3NCc3ccccc3O)cc3ccccc23)c1O
InChIInChI=1S/C48H50N4O4/c53-43-23-11-3-15-33(43)27-49-39-19-7-9-21-41(39)51-29-35-25-31-13-1-5-17-37(31)45(47(35)55)46-38-18-6-2-14-32(38)26-36(48(46)56)30-52-42-22-10-8-20-40(42)50-28-34-16-4-12-24-44(34)54/h1-6,11-18,23-26,29-30,39-42,49-50,53-56H,7-10,19-22,27-28H2/b51-29+,52-30+/t39-,40-,41-,42-/m1/s1
InChIKeyPVNATEVYWJTAJN-ZSPVDJPQSA-N
MW746.95 g/mol
LogP9.52
Rot. Bonds11

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

1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol (PubChem CID 136753837) has the molecular formula C48H50N4O4 and a molecular weight of 746.95 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol
PubChem CID136753837
Molecular FormulaC48H50N4O4
Molecular Weight746.95 g/mol
Exact Mass746.38
IUPAC Name1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol
SMILESOc1ccccc1CN[C@@H]1CCCC[C@H]1/N=C/c1cc2ccccc2c(-c2c(O)c(/C=N/[C@@H]3CCCC[C@H]3NCc3ccccc3O)cc3ccccc23)c1O
InChIInChI=1S/C48H50N4O4/c53-43-23-11-3-15-33(43)27-49-39-19-7-9-21-41(39)51-29-35-25-31-13-1-5-17-37(31)45(47(35)55)46-38-18-6-2-14-32(38)26-36(48(46)56)30-52-42-22-10-8-20-40(42)50-28-34-16-4-12-24-44(34)54/h1-6,11-18,23-26,29-30,39-42,49-50,53-56H,7-10,19-22,27-28H2/b51-29+,52-30+/t39-,40-,41-,42-/m1/s1
InChIKeyPVNATEVYWJTAJN-ZSPVDJPQSA-N
XLogP9.52
TPSA129.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 59.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol with MolForge

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Related Compounds

3-[[[(1S)-2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
CID 143539466
3-[[[(2S)-2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
CID 135973232
cobalt;3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol
CID 135471124
2-[[[(1R,2S)-2-[(2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]amino]methyl]-6-phenylphenol
CID 136715158
bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate
CID 135499740
2-[[[(1S,2S)-2-[(2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]amino]methyl]-6-phenylphenol
CID 155247152
3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
CID 136731917
1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol
CID 136732113
3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-[3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 136607421
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;oxovanadium;perchlorate
CID 135481098
2-[[[(2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol
CID 138615280
N-[(2-diphenylphosphanylphenyl)methyl]-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexan-1-amine
CID 15532952

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol (CID 136753837) is 1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol is Oc1ccccc1CN[C@@H]1CCCC[C@H]1/N=C/c1cc2ccccc2c(-c2c(O)c(/C=N/[C@@H]3CCCC[C@H]3NCc3ccccc3O)cc3ccccc23)c1O.
What is the InChIKey of 1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol?
The InChIKey is PVNATEVYWJTAJN-ZSPVDJPQSA-N. The full InChI is InChI=1S/C48H50N4O4/c53-43-23-11-3-15-33(43)27-49-39-19-7-9-21-41(39)51-29-35-25-31-13-1-5-17-37(31)45(47(35)55)46-38-18-6-2-14-32(38)26-36(48(46)56)30-52-42-22-10-8-20-40(42)50-28-34-16-4-12-24-44(34)54/h1-6,11-18,23-26,29-30,39-42,49-50,53-56H,7-10,19-22,27-28H2/b51-29+,52-30+/t39-,40-,41-,42-/m1/s1.
What are the key properties of 1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol?
1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol has a molecular weight of 746.95 g/mol, XLogP of 9.52, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 136753837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).