6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid

C22H26N6O3 — CID 66774479

IUPAC6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCCN43)CC2)nc1
InChIInChI=1S/C22H26N6O3/c29-21-18-3-1-2-6-28(18)20-17(25-21)11-15(12-24-20)14-26-7-9-27(10-8-26)19-5-4-16(13-23-19)22(30)31/h4-5,11-13,18H,1-3,6-10,14H2,(H,25,29)(H,30,31)
InChIKeyKTAXABSTLWNGRL-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.81
Rot. Bonds4

About 6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid

6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 66774479) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID66774479
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCCN43)CC2)nc1
InChIInChI=1S/C22H26N6O3/c29-21-18-3-1-2-6-28(18)20-17(25-21)11-15(12-24-20)14-26-7-9-27(10-8-26)19-5-4-16(13-23-19)22(30)31/h4-5,11-13,18H,1-3,6-10,14H2,(H,25,29)(H,30,31)
InChIKeyKTAXABSTLWNGRL-UHFFFAOYSA-N
XLogP1.81
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 66774479) is 6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCCN43)CC2)nc1.
What is the InChIKey of 6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is KTAXABSTLWNGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c29-21-18-3-1-2-6-28(18)20-17(25-21)11-15(12-24-20)14-26-7-9-27(10-8-26)19-5-4-16(13-23-19)22(30)31/h4-5,11-13,18H,1-3,6-10,14H2,(H,25,29)(H,30,31).
What are the key properties of 6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 66774479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).