3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane

C30H28N2OS — CID 11648368

IUPAC3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESc1cncc(-c2ccc3c(c2)Oc2ccccc2C3C2CC3CCC(C2)N3Cc2cccs2)c1
InChIInChI=1S/C30H28N2OS/c1-2-8-28-26(7-1)30(27-12-9-20(17-29(27)33-28)21-5-3-13-31-18-21)22-15-23-10-11-24(16-22)32(23)19-25-6-4-14-34-25/h1-9,12-14,17-18,22-24,30H,10-11,15-16,19H2
InChIKeyBJQYLIXPPBXTNX-UHFFFAOYSA-N
MW464.63 g/mol
LogP7.49
Rot. Bonds4

About 3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane

3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 11648368) has the molecular formula C30H28N2OS and a molecular weight of 464.63 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane
PubChem CID11648368
Molecular FormulaC30H28N2OS
Molecular Weight464.63 g/mol
Exact Mass464.19
IUPAC Name3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESc1cncc(-c2ccc3c(c2)Oc2ccccc2C3C2CC3CCC(C2)N3Cc2cccs2)c1
InChIInChI=1S/C30H28N2OS/c1-2-8-28-26(7-1)30(27-12-9-20(17-29(27)33-28)21-5-3-13-31-18-21)22-15-23-10-11-24(16-22)32(23)19-25-6-4-14-34-25/h1-9,12-14,17-18,22-24,30H,10-11,15-16,19H2
InChIKeyBJQYLIXPPBXTNX-UHFFFAOYSA-N
XLogP7.49
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane (CID 11648368) is 3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane is c1cncc(-c2ccc3c(c2)Oc2ccccc2C3C2CC3CCC(C2)N3Cc2cccs2)c1.
What is the InChIKey of 3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is BJQYLIXPPBXTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2OS/c1-2-8-28-26(7-1)30(27-12-9-20(17-29(27)33-28)21-5-3-13-31-18-21)22-15-23-10-11-24(16-22)32(23)19-25-6-4-14-34-25/h1-9,12-14,17-18,22-24,30H,10-11,15-16,19H2.
What are the key properties of 3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane?
3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 464.63 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11648368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).