N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide

C36H36N2O2 — CID 11627882

IUPACN-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2CCc1ccccc1
InChIInChI=1S/C36H36N2O2/c1-24(39)37-33-13-7-5-11-30(33)26-15-18-32-35(23-26)40-34-14-8-6-12-31(34)36(32)27-21-28-16-17-29(22-27)38(28)20-19-25-9-3-2-4-10-25/h2-15,18,23,27-29,36H,16-17,19-22H2,1H3,(H,37,39)
InChIKeyIIVBUYPRAZTGAU-UHFFFAOYSA-N
MW528.70 g/mol
LogP8.04
Rot. Bonds6

About N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide

N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide (PubChem CID 11627882) has the molecular formula C36H36N2O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide
PubChem CID11627882
Molecular FormulaC36H36N2O2
Molecular Weight528.70 g/mol
Exact Mass528.28
IUPAC NameN-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2CCc1ccccc1
InChIInChI=1S/C36H36N2O2/c1-24(39)37-33-13-7-5-11-30(33)26-15-18-32-35(23-26)40-34-14-8-6-12-31(34)36(32)27-21-28-16-17-29(22-27)38(28)20-19-25-9-3-2-4-10-25/h2-15,18,23,27-29,36H,16-17,19-22H2,1H3,(H,37,39)
InChIKeyIIVBUYPRAZTGAU-UHFFFAOYSA-N
XLogP8.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide?
The IUPAC name of N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide (CID 11627882) is N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide is CC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2CCc1ccccc1.
What is the InChIKey of N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide?
The InChIKey is IIVBUYPRAZTGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O2/c1-24(39)37-33-13-7-5-11-30(33)26-15-18-32-35(23-26)40-34-14-8-6-12-31(34)36(32)27-21-28-16-17-29(22-27)38(28)20-19-25-9-3-2-4-10-25/h2-15,18,23,27-29,36H,16-17,19-22H2,1H3,(H,37,39).
What are the key properties of N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide?
N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide has a molecular weight of 528.70 g/mol, XLogP of 8.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide is sourced from PubChem (CID 11627882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).