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

C30H28N2O2 — CID 11683799

IUPAC8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane
SMILESc1cncc(-c2ccc3c(c2)Oc2ccccc2C3C2CC3CCC(C2)N3Cc2ccoc2)c1
InChIInChI=1S/C30H28N2O2/c1-2-6-28-26(5-1)30(27-10-7-21(16-29(27)34-28)22-4-3-12-31-17-22)23-14-24-8-9-25(15-23)32(24)18-20-11-13-33-19-20/h1-7,10-13,16-17,19,23-25,30H,8-9,14-15,18H2
InChIKeyMBSZNJXOMUIWPG-UHFFFAOYSA-N
MW448.57 g/mol
LogP7.02
Rot. Bonds4

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

8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 11683799) has the molecular formula C30H28N2O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane
PubChem CID11683799
Molecular FormulaC30H28N2O2
Molecular Weight448.57 g/mol
Exact Mass448.22
IUPAC Name8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane
SMILESc1cncc(-c2ccc3c(c2)Oc2ccccc2C3C2CC3CCC(C2)N3Cc2ccoc2)c1
InChIInChI=1S/C30H28N2O2/c1-2-6-28-26(5-1)30(27-10-7-21(16-29(27)34-28)22-4-3-12-31-17-22)23-14-24-8-9-25(15-23)32(24)18-20-11-13-33-19-20/h1-7,10-13,16-17,19,23-25,30H,8-9,14-15,18H2
InChIKeyMBSZNJXOMUIWPG-UHFFFAOYSA-N
XLogP7.02
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane (CID 11683799) is 8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane is c1cncc(-c2ccc3c(c2)Oc2ccccc2C3C2CC3CCC(C2)N3Cc2ccoc2)c1.
What is the InChIKey of 8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is MBSZNJXOMUIWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2/c1-2-6-28-26(5-1)30(27-10-7-21(16-29(27)34-28)22-4-3-12-31-17-22)23-14-24-8-9-25(15-23)32(24)18-20-11-13-33-19-20/h1-7,10-13,16-17,19,23-25,30H,8-9,14-15,18H2.
What are the key properties of 8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane?
8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 448.57 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-3-ylmethyl)-3-(3-pyridin-3-yl-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11683799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).