zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc

C45H49N2O3Zn2+ — CID 166039687

IUPACzinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc
SMILESCc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2C3CCC32C(O)(c2ccccc2)c2ccccc2)c1.[CH2-]C.[Zn+2].[Zn]
InChIInChI=1S/C43H44N2O3.C2H5.2Zn/c1-31-27-32(29-44-26-14-23-39(44)42(47,34-15-6-2-7-16-34)35-17-8-3-9-18-35)40(46)33(28-31)30-45-38-24-25-41(38,45)43(48,36-19-10-4-11-20-36)37-21-12-5-13-22-37;1-2;;/h2-13,15-22,27-28,38-39,46-48H,14,23-26,29-30H2,1H3;1H2,2H3;;/q;-1;;+2
InChIKeyNAEZPYGTWPSERQ-UHFFFAOYSA-N
MW796.68 g/mol
LogP8.09
Rot. Bonds10

About zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc

zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc (PubChem CID 166039687) has the molecular formula C45H49N2O3Zn2+ and a molecular weight of 796.68 g/mol. Its IUPAC name is zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc.

Molecular Properties

Compound Namezinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc
PubChem CID166039687
Molecular FormulaC45H49N2O3Zn2+
Molecular Weight796.68 g/mol
Exact Mass793.23
IUPAC Namezinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc
SMILESCc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2C3CCC32C(O)(c2ccccc2)c2ccccc2)c1.[CH2-]C.[Zn+2].[Zn]
InChIInChI=1S/C43H44N2O3.C2H5.2Zn/c1-31-27-32(29-44-26-14-23-39(44)42(47,34-15-6-2-7-16-34)35-17-8-3-9-18-35)40(46)33(28-31)30-45-38-24-25-41(38,45)43(48,36-19-10-4-11-20-36)37-21-12-5-13-22-37;1-2;;/h2-13,15-22,27-28,38-39,46-48H,14,23-26,29-30H2,1H3;1H2,2H3;;/q;-1;;+2
InChIKeyNAEZPYGTWPSERQ-UHFFFAOYSA-N
XLogP8.09
TPSA66.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.68
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc?
The IUPAC name of zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc (CID 166039687) is zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc.
What is the SMILES notation for zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc?
The canonical SMILES for zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc is Cc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2C3CCC32C(O)(c2ccccc2)c2ccccc2)c1.[CH2-]C.[Zn+2].[Zn].
What is the InChIKey of zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc?
The InChIKey is NAEZPYGTWPSERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N2O3.C2H5.2Zn/c1-31-27-32(29-44-26-14-23-39(44)42(47,34-15-6-2-7-16-34)35-17-8-3-9-18-35)40(46)33(28-31)30-45-38-24-25-41(38,45)43(48,36-19-10-4-11-20-36)37-21-12-5-13-22-37;1-2;;/h2-13,15-22,27-28,38-39,46-48H,14,23-26,29-30H2,1H3;1H2,2H3;;/q;-1;;+2.
What are the key properties of zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc?
zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc has a molecular weight of 796.68 g/mol, XLogP of 8.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc is sourced from PubChem (CID 166039687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).