9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide

C54H50N6O3S — CID 159842854

About 9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide

9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide (PubChem CID 159842854) has the molecular formula C54H50N6O3S and a molecular weight of 863.10 g/mol. Its IUPAC name is 9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide.

Molecular Properties

• Compound Name: 9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide
• PubChem CID: 159842854
• Molecular Formula: C54H50N6O3S
• Molecular Weight: 863.10 g/mol
• Exact Mass: 862.37
• IUPAC Name: 9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide
• SMILES: NC(=O)c1cccc2c1Oc1ccccc1C2=C1CC2CCC(C1)N2Cc1ccccn1.NC(=S)c1cccc2c1Oc1ccccc1C2=C1CC2CCC(C1)N2Cc1ccccn1
• InChI: InChI=1S/C27H25N3O2.C27H25N3OS/c28-27(31)23-9-5-8-22-25(21-7-1-2-10-24(21)32-26(22)23)17-14-19-11-12-20(15-17)30(19)16-18-6-3-4-13-29-18;28-27(32)23-9-5-8-22-25(21-7-1-2-10-24(21)31-26(22)23)17-14-19-11-12-20(15-17)30(19)16-18-6-3-4-13-29-18/h1-10,13,19-20H,11-12,14-16H2,(H2,28,31);1-10,13,19-20H,11-12,14-16H2,(H2,28,32)
• InChIKey: NOXCVGBHZNDOFL-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 119.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.10
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide?

The IUPAC name of 9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide (CID 159842854) is 9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide.

What is the SMILES notation for 9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide?

The canonical SMILES for 9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide is NC(=O)c1cccc2c1Oc1ccccc1C2=C1CC2CCC(C1)N2Cc1ccccn1.NC(=S)c1cccc2c1Oc1ccccc1C2=C1CC2CCC(C1)N2Cc1ccccn1.

What is the InChIKey of 9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide?

The InChIKey is NOXCVGBHZNDOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2.C27H25N3OS/c28-27(31)23-9-5-8-22-25(21-7-1-2-10-24(21)32-26(22)23)17-14-19-11-12-20(15-17)30(19)16-18-6-3-4-13-29-18;28-27(32)23-9-5-8-22-25(21-7-1-2-10-24(21)31-26(22)23)17-14-19-11-12-20(15-17)30(19)16-18-6-3-4-13-29-18/h1-10,13,19-20H,11-12,14-16H2,(H2,28,31);1-10,13,19-20H,11-12,14-16H2,(H2,28,32).

What are the key properties of 9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide?

9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide has a molecular weight of 863.10 g/mol, XLogP of 10.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carbothioamide;9-[8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-4-carboxamide is sourced from PubChem (CID 159842854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).