ethyl 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-carboxylate

C23H28N6O3 — CID 46864607

IUPACethyl 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-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1
InChIInChI=1S/C23H28N6O3/c1-2-32-23(31)17-5-6-20(24-14-17)28-10-8-27(9-11-28)15-16-12-18-21(25-13-16)29-7-3-4-19(29)22(30)26-18/h5-6,12-14,19H,2-4,7-11,15H2,1H3,(H,26,30)/t19-/m0/s1
InChIKeyLBUIDXDGCKDDAL-IBGZPJMESA-N
MW436.52 g/mol
LogP1.90
Rot. Bonds5

About ethyl 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-carboxylate

ethyl 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-carboxylate (PubChem CID 46864607) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 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-carboxylate.

Molecular Properties

Compound Nameethyl 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-carboxylate
PubChem CID46864607
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Nameethyl 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-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1
InChIInChI=1S/C23H28N6O3/c1-2-32-23(31)17-5-6-20(24-14-17)28-10-8-27(9-11-28)15-16-12-18-21(25-13-16)29-7-3-4-19(29)22(30)26-18/h5-6,12-14,19H,2-4,7-11,15H2,1H3,(H,26,30)/t19-/m0/s1
InChIKeyLBUIDXDGCKDDAL-IBGZPJMESA-N
XLogP1.90
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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-carboxylate?
The IUPAC name of ethyl 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-carboxylate (CID 46864607) is ethyl 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-carboxylate.
What is the SMILES notation for ethyl 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-carboxylate?
The canonical SMILES for ethyl 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-carboxylate is CCOC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1.
What is the InChIKey of ethyl 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-carboxylate?
The InChIKey is LBUIDXDGCKDDAL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N6O3/c1-2-32-23(31)17-5-6-20(24-14-17)28-10-8-27(9-11-28)15-16-12-18-21(25-13-16)29-7-3-4-19(29)22(30)26-18/h5-6,12-14,19H,2-4,7-11,15H2,1H3,(H,26,30)/t19-/m0/s1.
What are the key properties of ethyl 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-carboxylate?
ethyl 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-carboxylate has a molecular weight of 436.52 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-carboxylate is sourced from PubChem (CID 46864607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).