ethyl 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-carboxylate

C24H30N6O3 — CID 76760530

IUPACethyl 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-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCCN43)CC2)nc1
InChIInChI=1S/C24H30N6O3/c1-2-33-24(32)18-6-7-21(25-15-18)29-11-9-28(10-12-29)16-17-13-19-22(26-14-17)30-8-4-3-5-20(30)23(31)27-19/h6-7,13-15,20H,2-5,8-12,16H2,1H3,(H,27,31)
InChIKeyYQAWXWFWFOLCAI-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.29
Rot. Bonds5

About ethyl 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-carboxylate

ethyl 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-carboxylate (PubChem CID 76760530) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 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-carboxylate.

Molecular Properties

Compound Nameethyl 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-carboxylate
PubChem CID76760530
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Nameethyl 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-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCCN43)CC2)nc1
InChIInChI=1S/C24H30N6O3/c1-2-33-24(32)18-6-7-21(25-15-18)29-11-9-28(10-12-29)16-17-13-19-22(26-14-17)30-8-4-3-5-20(30)23(31)27-19/h6-7,13-15,20H,2-5,8-12,16H2,1H3,(H,27,31)
InChIKeyYQAWXWFWFOLCAI-UHFFFAOYSA-N
XLogP2.29
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 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-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nevirapin 4-substituted deriv. 4a
CID 464735
Ethyl 2,6-dimethyl-5-[(4-methylpyridin-2-yl)carbamoylamino]pyridine-3-carboxylate
CID 2341879
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
(S)-benzyl 4-(5-(2-aminophenylcarbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16066811
(R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16662634
(2S,5R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 16662687
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-cyanonicotinate
CID 24751574
Methyl 6-((5-cyanopyrazin-2-yl)amino)-4-((1-methylpiperidin-4-yl)amino)nicotinate
CID 42610235
Benzyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.2]octane-2-carboxylate
CID 44433630
Pyridin-3-ylmethyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.2]octane-2-carboxylate
CID 44433631
benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-3,4-dihydroquinoxaline-1(2H)-carboxylate
CID 44433636

Frequently Asked Questions

What is the IUPAC name of ethyl 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-carboxylate?
The IUPAC name of ethyl 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-carboxylate (CID 76760530) is ethyl 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-carboxylate.
What is the SMILES notation for ethyl 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-carboxylate?
The canonical SMILES for ethyl 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-carboxylate is CCOC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCCN43)CC2)nc1.
What is the InChIKey of ethyl 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-carboxylate?
The InChIKey is YQAWXWFWFOLCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-2-33-24(32)18-6-7-21(25-15-18)29-11-9-28(10-12-29)16-17-13-19-22(26-14-17)30-8-4-3-5-20(30)23(31)27-19/h6-7,13-15,20H,2-5,8-12,16H2,1H3,(H,27,31).
What are the key properties of ethyl 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-carboxylate?
ethyl 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-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-carboxylate is sourced from PubChem (CID 76760530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).