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

C50H44N2O4 — CID 143539466

IUPAC3-[[[(1S)-2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
SMILESCOc1ccc2ccccc2c1-c1c(O)c(/C=N/C2CCCC[C@@H]2NCc2cc3ccccc3c(-c3c(OC)ccc4ccccc34)c2O)cc2ccccc12
InChIInChI=1S/C50H44N2O4/c1-55-43-25-23-31-13-3-7-17-37(31)45(43)47-39-19-9-5-15-33(39)27-35(49(47)53)29-51-41-21-11-12-22-42(41)52-30-36-28-34-16-6-10-20-40(34)48(50(36)54)46-38-18-8-4-14-32(38)24-26-44(46)56-2/h3-10,13-20,23-29,41-42,52-54H,11-12,21-22,30H2,1-2H3/b51-29+/t41?,42-/m0/s1
InChIKeyFGZKEWNIPOBSBK-JONCFQJVSA-N
MW736.91 g/mol
LogP11.58
Rot. Bonds9

About 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

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 (PubChem CID 143539466) has the molecular formula C50H44N2O4 and a molecular weight of 736.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[[(1S)-2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
PubChem CID143539466
Molecular FormulaC50H44N2O4
Molecular Weight736.91 g/mol
Exact Mass736.33
IUPAC Name3-[[[(1S)-2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
SMILESCOc1ccc2ccccc2c1-c1c(O)c(/C=N/C2CCCC[C@@H]2NCc2cc3ccccc3c(-c3c(OC)ccc4ccccc34)c2O)cc2ccccc12
InChIInChI=1S/C50H44N2O4/c1-55-43-25-23-31-13-3-7-17-37(31)45(43)47-39-19-9-5-15-33(39)27-35(49(47)53)29-51-41-21-11-12-22-42(41)52-30-36-28-34-16-6-10-20-40(34)48(50(36)54)46-38-18-8-4-14-32(38)24-26-44(46)56-2/h3-10,13-20,23-29,41-42,52-54H,11-12,21-22,30H2,1-2H3/b51-29+/t41?,42-/m0/s1
InChIKeyFGZKEWNIPOBSBK-JONCFQJVSA-N
XLogP11.58
TPSA83.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 511.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2ccccc2c1-c1c(O)c(/C=N/C2CCCC[C@@H]2NCc2cc3ccccc3c(-c3c(OC)ccc4ccccc34)c2O)cc2ccccc12.
What is the InChIKey of 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?
The InChIKey is FGZKEWNIPOBSBK-JONCFQJVSA-N. The full InChI is InChI=1S/C50H44N2O4/c1-55-43-25-23-31-13-3-7-17-37(31)45(43)47-39-19-9-5-15-33(39)27-35(49(47)53)29-51-41-21-11-12-22-42(41)52-30-36-28-34-16-6-10-20-40(34)48(50(36)54)46-38-18-8-4-14-32(38)24-26-44(46)56-2/h3-10,13-20,23-29,41-42,52-54H,11-12,21-22,30H2,1-2H3/b51-29+/t41?,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 736.91 g/mol, XLogP of 11.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143539466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).