(3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone

C30H32N2O3S — CID 11555119

About (3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone

(3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone (PubChem CID 11555119) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone.

Molecular Properties

• Compound Name: (3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone
• PubChem CID: 11555119
• Molecular Formula: C30H32N2O3S
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.21
• IUPAC Name: (3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone
• SMILES: O=C(c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2Cc1cccs1)N1CCC(O)C1
• InChI: InChI=1S/C30H32N2O3S/c33-23-11-12-31(17-23)30(34)19-7-10-26-28(16-19)35-27-6-2-1-5-25(27)29(26)20-14-21-8-9-22(15-20)32(21)18-24-4-3-13-36-24/h1-7,10,13,16,20-23,29,33H,8-9,11-12,14-15,17-18H2
• InChIKey: HFOMTHCNMZFSPH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone?

The IUPAC name of (3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone (CID 11555119) is (3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone.

What is the SMILES notation for (3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone?

The canonical SMILES for (3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone is O=C(c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2Cc1cccs1)N1CCC(O)C1.

What is the InChIKey of (3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone?

The InChIKey is HFOMTHCNMZFSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S/c33-23-11-12-31(17-23)30(34)19-7-10-26-28(16-19)35-27-6-2-1-5-25(27)29(26)20-14-21-8-9-22(15-20)32(21)18-24-4-3-13-36-24/h1-7,10,13,16,20-23,29,33H,8-9,11-12,14-15,17-18H2.

What are the key properties of (3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone?

(3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone has a molecular weight of 500.66 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone is sourced from PubChem (CID 11555119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).