5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid

C26H24ClN3O3 — CID 169441369

About 5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid

5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 169441369) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
• PubChem CID: 169441369
• Molecular Formula: C26H24ClN3O3
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.15
• IUPAC Name: 5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cncc(CN2CCC(=C3c4ccc(Cl)cc4CC(O)c4cccnc43)CC2)c1
• InChI: InChI=1S/C26H24ClN3O3/c27-20-3-4-21-18(11-20)12-23(31)22-2-1-7-29-25(22)24(21)17-5-8-30(9-6-17)15-16-10-19(26(32)33)14-28-13-16/h1-4,7,10-11,13-14,23,31H,5-6,8-9,12,15H2,(H,32,33)
• InChIKey: VTPOMQSSPBNDRC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 86.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid (CID 169441369) is 5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(CN2CCC(=C3c4ccc(Cl)cc4CC(O)c4cccnc43)CC2)c1.

What is the InChIKey of 5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid?

The InChIKey is VTPOMQSSPBNDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c27-20-3-4-21-18(11-20)12-23(31)22-2-1-7-29-25(22)24(21)17-5-8-30(9-6-17)15-16-10-19(26(32)33)14-28-13-16/h1-4,7,10-11,13-14,23,31H,5-6,8-9,12,15H2,(H,32,33).

What are the key properties of 5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid?

5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 461.95 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(13-chloro-9-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 169441369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).