2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol

C40H38N4O2 — CID 11520037

IUPAC2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(Cc1ccccn1)[C@H](c1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccn1)Cc1ccccc1O
InChIInChI=1S/C40H38N4O2/c45-37-23-9-7-19-33(37)27-43(29-35-21-11-13-25-41-35)39(31-15-3-1-4-16-31)40(32-17-5-2-6-18-32)44(30-36-22-12-14-26-42-36)28-34-20-8-10-24-38(34)46/h1-26,39-40,45-46H,27-30H2/t39-,40-/m1/s1
InChIKeyOJIYJAGPDNXBGM-XRSDMRJBSA-N
MW606.77 g/mol
LogP8.07
Rot. Bonds13

About 2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol

2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 11520037) has the molecular formula C40H38N4O2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID11520037
Molecular FormulaC40H38N4O2
Molecular Weight606.77 g/mol
Exact Mass606.30
IUPAC Name2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(Cc1ccccn1)[C@H](c1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccn1)Cc1ccccc1O
InChIInChI=1S/C40H38N4O2/c45-37-23-9-7-19-33(37)27-43(29-35-21-11-13-25-41-35)39(31-15-3-1-4-16-31)40(32-17-5-2-6-18-32)44(30-36-22-12-14-26-42-36)28-34-20-8-10-24-38(34)46/h1-26,39-40,45-46H,27-30H2/t39-,40-/m1/s1
InChIKeyOJIYJAGPDNXBGM-XRSDMRJBSA-N
XLogP8.07
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 69046
NoName_714
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2-({[(Pyridin-2-yl)methyl]amino}methyl)phenol
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3-[(7R,8R,9aR)-7,8-dimethyl-2-(quinolin-4-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094382
4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyridin-2-ylphenol
CID 155528448
3-(4-Phenyl-6-pyridin-4-yl-2-pyridinyl)phenol
CID 46861757
3-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 46887284
4-Phenyl-1-(phenyl(pyridin-2-yl)methyl)piperidin-4-ol
CID 44426822
(-)-6-(Propyl(2-(4-(4-(pyridin-4-yl)-phenyl)piperazin-1-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 52948338
4-[4-(2-Pyridin-2-ylquinolin-4-yl)piperazin-1-yl]phenol
CID 73345796
2-[[(6-Phenyl-3-pyridinyl)amino]methyl]phenol
CID 122182763

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 11520037) is 2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol is Oc1ccccc1CN(Cc1ccccn1)[C@H](c1ccccc1)[C@@H](c1ccccc1)N(Cc1ccccn1)Cc1ccccc1O.
What is the InChIKey of 2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is OJIYJAGPDNXBGM-XRSDMRJBSA-N. The full InChI is InChI=1S/C40H38N4O2/c45-37-23-9-7-19-33(37)27-43(29-35-21-11-13-25-41-35)39(31-15-3-1-4-16-31)40(32-17-5-2-6-18-32)44(30-36-22-12-14-26-42-36)28-34-20-8-10-24-38(34)46/h1-26,39-40,45-46H,27-30H2/t39-,40-/m1/s1.
What are the key properties of 2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol?
2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 606.77 g/mol, XLogP of 8.07, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 11520037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).