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]-methylamino]ethanol

C26H33N9O — CID 58299584

IUPAC2-[[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]-methylamino]ethanol
SMILESCN(CCO)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C26H33N9O/c1-33(14-15-36)18-9-12-34(13-10-18)24-7-6-23(31-32-24)29-26-28-16-21-20-8-11-27-17-22(20)35(25(21)30-26)19-4-2-3-5-19/h6-8,11,16-19,36H,2-5,9-10,12-15H2,1H3,(H,28,29,30,31)
InChIKeyMDDQGEIMRPZKBT-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.52
Rot. Bonds7

About 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]-methylamino]ethanol

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]-methylamino]ethanol (PubChem CID 58299584) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is 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]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[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]-methylamino]ethanol
PubChem CID58299584
Molecular FormulaC26H33N9O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name2-[[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]-methylamino]ethanol
SMILESCN(CCO)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C26H33N9O/c1-33(14-15-36)18-9-12-34(13-10-18)24-7-6-23(31-32-24)29-26-28-16-21-20-8-11-27-17-22(20)35(25(21)30-26)19-4-2-3-5-19/h6-8,11,16-19,36H,2-5,9-10,12-15H2,1H3,(H,28,29,30,31)
InChIKeyMDDQGEIMRPZKBT-UHFFFAOYSA-N
XLogP3.52
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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]-methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-methylamino]ethanol?
The IUPAC name of 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]-methylamino]ethanol (CID 58299584) is 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]-methylamino]ethanol.
What is the SMILES notation for 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]-methylamino]ethanol?
The canonical SMILES for 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]-methylamino]ethanol is CN(CCO)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1.
What is the InChIKey of 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]-methylamino]ethanol?
The InChIKey is MDDQGEIMRPZKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-33(14-15-36)18-9-12-34(13-10-18)24-7-6-23(31-32-24)29-26-28-16-21-20-8-11-27-17-22(20)35(25(21)30-26)19-4-2-3-5-19/h6-8,11,16-19,36H,2-5,9-10,12-15H2,1H3,(H,28,29,30,31).
What are the key properties of 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]-methylamino]ethanol?
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]-methylamino]ethanol has a molecular weight of 487.61 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-methylamino]ethanol is sourced from PubChem (CID 58299584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).