ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate

C26H31N9O2 — CID 58299768

IUPACethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C26H31N9O2/c1-2-37-24(36)17-33-11-13-34(14-12-33)23-8-7-22(31-32-23)29-26-28-15-20-19-9-10-27-16-21(19)35(25(20)30-26)18-5-3-4-6-18/h7-10,15-16,18H,2-6,11-14,17H2,1H3,(H,28,29,30,31)
InChIKeyHVGWRZOBPIJOSS-UHFFFAOYSA-N
MW501.60 g/mol
LogP3.31
Rot. Bonds7

About ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate

ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate (PubChem CID 58299768) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate
PubChem CID58299768
Molecular FormulaC26H31N9O2
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Nameethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C26H31N9O2/c1-2-37-24(36)17-33-11-13-34(14-12-33)23-8-7-22(31-32-23)29-26-28-15-20-19-9-10-27-16-21(19)35(25(20)30-26)18-5-3-4-6-18/h7-10,15-16,18H,2-6,11-14,17H2,1H3,(H,28,29,30,31)
InChIKeyHVGWRZOBPIJOSS-UHFFFAOYSA-N
XLogP3.31
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate (CID 58299768) is ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1.
What is the InChIKey of ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate?
The InChIKey is HVGWRZOBPIJOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-2-37-24(36)17-33-11-13-34(14-12-33)23-8-7-22(31-32-23)29-26-28-15-20-19-9-10-27-16-21(19)35(25(20)30-26)18-5-3-4-6-18/h7-10,15-16,18H,2-6,11-14,17H2,1H3,(H,28,29,30,31).
What are the key properties of ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate has a molecular weight of 501.60 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 58299768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).