6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid

C21H24N6O3 — CID 58324509

IUPAC6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1
InChIInChI=1S/C21H24N6O3/c28-20-17-2-1-5-27(17)19-16(24-20)10-14(11-23-19)13-25-6-8-26(9-7-25)18-4-3-15(12-22-18)21(29)30/h3-4,10-12,17H,1-2,5-9,13H2,(H,24,28)(H,29,30)/t17-/m0/s1
InChIKeyIXVHGZHCZQMZNK-KRWDZBQOSA-N
MW408.46 g/mol
LogP1.42
Rot. Bonds4

About 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid

6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 58324509) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID58324509
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1
InChIInChI=1S/C21H24N6O3/c28-20-17-2-1-5-27(17)19-16(24-20)10-14(11-23-19)13-25-6-8-26(9-7-25)18-4-3-15(12-22-18)21(29)30/h3-4,10-12,17H,1-2,5-9,13H2,(H,24,28)(H,29,30)/t17-/m0/s1
InChIKeyIXVHGZHCZQMZNK-KRWDZBQOSA-N
XLogP1.42
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-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-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 58324509) is 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1.
What is the InChIKey of 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IXVHGZHCZQMZNK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N6O3/c28-20-17-2-1-5-27(17)19-16(24-20)10-14(11-23-19)13-25-6-8-26(9-7-25)18-4-3-15(12-22-18)21(29)30/h3-4,10-12,17H,1-2,5-9,13H2,(H,24,28)(H,29,30)/t17-/m0/s1.
What are the key properties of 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58324509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).