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

C28H28N2O3 — CID 69348754

IUPACN-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1cccc(O)c1C2C1CC2CCC(C1)N2
InChIInChI=1S/C28H28N2O3/c1-16(31)29-23-6-3-2-5-21(23)17-9-12-22-26(15-17)33-25-8-4-7-24(32)28(25)27(22)18-13-19-10-11-20(14-18)30-19/h2-9,12,15,18-20,27,30,32H,10-11,13-14H2,1H3,(H,29,31)
InChIKeyNGNXENXMTRGGRX-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.79
Rot. Bonds3

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

N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide (PubChem CID 69348754) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide
PubChem CID69348754
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC NameN-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1cccc(O)c1C2C1CC2CCC(C1)N2
InChIInChI=1S/C28H28N2O3/c1-16(31)29-23-6-3-2-5-21(23)17-9-12-22-26(15-17)33-25-8-4-7-24(32)28(25)27(22)18-13-19-10-11-20(14-18)30-19/h2-9,12,15,18-20,27,30,32H,10-11,13-14H2,1H3,(H,29,31)
InChIKeyNGNXENXMTRGGRX-UHFFFAOYSA-N
XLogP5.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide?
The IUPAC name of N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide (CID 69348754) is N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide is CC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1cccc(O)c1C2C1CC2CCC(C1)N2.
What is the InChIKey of N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide?
The InChIKey is NGNXENXMTRGGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-16(31)29-23-6-3-2-5-21(23)17-9-12-22-26(15-17)33-25-8-4-7-24(32)28(25)27(22)18-13-19-10-11-20(14-18)30-19/h2-9,12,15,18-20,27,30,32H,10-11,13-14H2,1H3,(H,29,31).
What are the key properties of N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide?
N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide has a molecular weight of 440.54 g/mol, XLogP of 5.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide is sourced from PubChem (CID 69348754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).