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

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 Name: 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
• Molecular Formula: C33H32N2O3S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.21
• IUPAC Name: N-[2-[5-hydroxy-9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1c(O)cccc1C2C1CC2CCC(C1)N2Cc1cccs1
• InChI: 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)
• InChIKey: FMJHLSMMGLOKTC-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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).