5-[[4-(13-chloro-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

C26H24ClN3O2 — CID 10456190

IUPAC5-[[4-(13-chloro-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
SMILESO=C(O)c1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C26H24ClN3O2/c27-22-5-6-23-20(13-22)4-3-19-2-1-9-29-25(19)24(23)18-7-10-30(11-8-18)16-17-12-21(26(31)32)15-28-14-17/h1-2,5-6,9,12-15H,3-4,7-8,10-11,16H2,(H,31,32)
InChIKeyQWCLXONWSQGCKU-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.02
Rot. Bonds3

About 5-[[4-(13-chloro-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-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 10456190) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 5-[[4-(13-chloro-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 Name5-[[4-(13-chloro-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 CID10456190
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name5-[[4-(13-chloro-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
SMILESO=C(O)c1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIInChI=1S/C26H24ClN3O2/c27-22-5-6-23-20(13-22)4-3-19-2-1-9-29-25(19)24(23)18-7-10-30(11-8-18)16-17-12-21(26(31)32)15-28-14-17/h1-2,5-6,9,12-15H,3-4,7-8,10-11,16H2,(H,31,32)
InChIKeyQWCLXONWSQGCKU-UHFFFAOYSA-N
XLogP5.02
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[4-(13-chloro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(13-chloro-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-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 10456190) is 5-[[4-(13-chloro-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-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-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)cc4CCc4cccnc43)CC2)c1.
What is the InChIKey of 5-[[4-(13-chloro-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 QWCLXONWSQGCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c27-22-5-6-23-20(13-22)4-3-19-2-1-9-29-25(19)24(23)18-7-10-30(11-8-18)16-17-12-21(26(31)32)15-28-14-17/h1-2,5-6,9,12-15H,3-4,7-8,10-11,16H2,(H,31,32).
What are the key properties of 5-[[4-(13-chloro-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-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 445.95 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(13-chloro-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 10456190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).