N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide

C33H32N2O3S — CID 11613514

IUPACN-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1c(O)cccc1C2C1CC2CCC(C1)N2Cc1cccs1
InChIInChI=1S/C33H32N2O3S/c1-20(36)34-29-9-3-2-7-26(29)21-11-14-27-31(18-21)38-33-28(8-4-10-30(33)37)32(27)22-16-23-12-13-24(17-22)35(23)19-25-6-5-15-39-25/h2-11,14-15,18,22-24,32,37H,12-13,16-17,19H2,1H3,(H,34,36)
InChIKeyFMJHLSMMGLOKTC-UHFFFAOYSA-N
MW536.70 g/mol
LogP7.76
Rot. Bonds5

About N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide

N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide (PubChem CID 11613514) has the molecular formula C33H32N2O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide
PubChem CID11613514
Molecular FormulaC33H32N2O3S
Molecular Weight536.70 g/mol
Exact Mass536.21
IUPAC NameN-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1c(O)cccc1C2C1CC2CCC(C1)N2Cc1cccs1
InChIInChI=1S/C33H32N2O3S/c1-20(36)34-29-9-3-2-7-26(29)21-11-14-27-31(18-21)38-33-28(8-4-10-30(33)37)32(27)22-16-23-12-13-24(17-22)35(23)19-25-6-5-15-39-25/h2-11,14-15,18,22-24,32,37H,12-13,16-17,19H2,1H3,(H,34,36)
InChIKeyFMJHLSMMGLOKTC-UHFFFAOYSA-N
XLogP7.76
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide?
The IUPAC name of N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide (CID 11613514) is N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide is CC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1c(O)cccc1C2C1CC2CCC(C1)N2Cc1cccs1.
What is the InChIKey of N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide?
The InChIKey is FMJHLSMMGLOKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O3S/c1-20(36)34-29-9-3-2-7-26(29)21-11-14-27-31(18-21)38-33-28(8-4-10-30(33)37)32(27)22-16-23-12-13-24(17-22)35(23)19-25-6-5-15-39-25/h2-11,14-15,18,22-24,32,37H,12-13,16-17,19H2,1H3,(H,34,36).
What are the key properties of N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide?
N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide has a molecular weight of 536.70 g/mol, XLogP of 7.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide is sourced from PubChem (CID 11613514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).