2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol

C54H45NO3 — CID 155921220

IUPAC2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCc1cc(CN2CCC[C@H]2C(O)(c2cccc3ccccc23)c2cccc3ccccc23)c(O)c(C(O)(c2cccc3ccccc23)c2cccc3ccccc23)c1
InChIInChI=1S/C54H45NO3/c1-36-33-41(52(56)50(34-36)53(57,46-27-10-19-37-15-2-6-23-42(37)46)47-28-11-20-38-16-3-7-24-43(38)47)35-55-32-14-31-51(55)54(58,48-29-12-21-39-17-4-8-25-44(39)48)49-30-13-22-40-18-5-9-26-45(40)49/h2-13,15-30,33-34,51,56-58H,14,31-32,35H2,1H3/t51-/m0/s1
InChIKeyPDVZKVXUIRKUQW-XHIZWQFQSA-N
MW755.96 g/mol
LogP11.50
Rot. Bonds8

About 2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol

2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol (PubChem CID 155921220) has the molecular formula C54H45NO3 and a molecular weight of 755.96 g/mol. Its IUPAC name is 2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
PubChem CID155921220
Molecular FormulaC54H45NO3
Molecular Weight755.96 g/mol
Exact Mass755.34
IUPAC Name2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCc1cc(CN2CCC[C@H]2C(O)(c2cccc3ccccc23)c2cccc3ccccc23)c(O)c(C(O)(c2cccc3ccccc23)c2cccc3ccccc23)c1
InChIInChI=1S/C54H45NO3/c1-36-33-41(52(56)50(34-36)53(57,46-27-10-19-37-15-2-6-23-42(37)46)47-28-11-20-38-16-3-7-24-43(38)47)35-55-32-14-31-51(55)54(58,48-29-12-21-39-17-4-8-25-44(39)48)49-30-13-22-40-18-5-9-26-45(40)49/h2-13,15-30,33-34,51,56-58H,14,31-32,35H2,1H3/t51-/m0/s1
InChIKeyPDVZKVXUIRKUQW-XHIZWQFQSA-N
XLogP11.50
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.96
LogP ≤ 511.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
The IUPAC name of 2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol (CID 155921220) is 2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
The canonical SMILES for 2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol is Cc1cc(CN2CCC[C@H]2C(O)(c2cccc3ccccc23)c2cccc3ccccc23)c(O)c(C(O)(c2cccc3ccccc23)c2cccc3ccccc23)c1.
What is the InChIKey of 2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
The InChIKey is PDVZKVXUIRKUQW-XHIZWQFQSA-N. The full InChI is InChI=1S/C54H45NO3/c1-36-33-41(52(56)50(34-36)53(57,46-27-10-19-37-15-2-6-23-42(37)46)47-28-11-20-38-16-3-7-24-43(38)47)35-55-32-14-31-51(55)54(58,48-29-12-21-39-17-4-8-25-44(39)48)49-30-13-22-40-18-5-9-26-45(40)49/h2-13,15-30,33-34,51,56-58H,14,31-32,35H2,1H3/t51-/m0/s1.
What are the key properties of 2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol has a molecular weight of 755.96 g/mol, XLogP of 11.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 155921220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).