methyl 2-[[1-[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]piperidin-4-yl]amino]acetate

C26H31N9O2 — CID 58299925

IUPACmethyl 2-[[1-[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]piperidin-4-yl]amino]acetate
SMILESCOC(=O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C26H31N9O2/c1-37-24(36)16-28-17-9-12-34(13-10-17)23-7-6-22(32-33-23)30-26-29-14-20-19-8-11-27-15-21(19)35(25(20)31-26)18-4-2-3-5-18/h6-8,11,14-15,17-18,28H,2-5,9-10,12-13,16H2,1H3,(H,29,30,31,32)
InChIKeyGKYNYPYSGJOBRE-UHFFFAOYSA-N
MW501.60 g/mol
LogP3.36
Rot. Bonds7

About methyl 2-[[1-[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]piperidin-4-yl]amino]acetate

methyl 2-[[1-[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]piperidin-4-yl]amino]acetate (PubChem CID 58299925) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is methyl 2-[[1-[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]piperidin-4-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[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]piperidin-4-yl]amino]acetate
PubChem CID58299925
Molecular FormulaC26H31N9O2
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Namemethyl 2-[[1-[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]piperidin-4-yl]amino]acetate
SMILESCOC(=O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C26H31N9O2/c1-37-24(36)16-28-17-9-12-34(13-10-17)23-7-6-22(32-33-23)30-26-29-14-20-19-8-11-27-15-21(19)35(25(20)31-26)18-4-2-3-5-18/h6-8,11,14-15,17-18,28H,2-5,9-10,12-13,16H2,1H3,(H,29,30,31,32)
InChIKeyGKYNYPYSGJOBRE-UHFFFAOYSA-N
XLogP3.36
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[1-[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]piperidin-4-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[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]piperidin-4-yl]amino]acetate?
The IUPAC name of methyl 2-[[1-[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]piperidin-4-yl]amino]acetate (CID 58299925) is methyl 2-[[1-[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]piperidin-4-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[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]piperidin-4-yl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[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]piperidin-4-yl]amino]acetate is COC(=O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1.
What is the InChIKey of methyl 2-[[1-[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]piperidin-4-yl]amino]acetate?
The InChIKey is GKYNYPYSGJOBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-37-24(36)16-28-17-9-12-34(13-10-17)23-7-6-22(32-33-23)30-26-29-14-20-19-8-11-27-15-21(19)35(25(20)31-26)18-4-2-3-5-18/h6-8,11,14-15,17-18,28H,2-5,9-10,12-13,16H2,1H3,(H,29,30,31,32).
What are the key properties of methyl 2-[[1-[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]piperidin-4-yl]amino]acetate?
methyl 2-[[1-[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]piperidin-4-yl]amino]acetate has a molecular weight of 501.60 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[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]piperidin-4-yl]amino]acetate is sourced from PubChem (CID 58299925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).