4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol

C26H33N9O — CID 58299859

IUPAC4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC(O)CC5)c4n3)nn2)CC1
InChIInChI=1S/C26H33N9O/c1-33(2)17-10-13-34(14-11-17)24-8-7-23(31-32-24)29-26-28-15-21-20-9-12-27-16-22(20)35(25(21)30-26)18-3-5-19(36)6-4-18/h7-9,12,15-19,36H,3-6,10-11,13-14H2,1-2H3,(H,28,29,30,31)
InChIKeyICCAISOYHHIMTC-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.52
Rot. Bonds5

About 4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol

4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol (PubChem CID 58299859) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is 4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol
PubChem CID58299859
Molecular FormulaC26H33N9O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC(O)CC5)c4n3)nn2)CC1
InChIInChI=1S/C26H33N9O/c1-33(2)17-10-13-34(14-11-17)24-8-7-23(31-32-24)29-26-28-15-21-20-9-12-27-16-22(20)35(25(21)30-26)18-3-5-19(36)6-4-18/h7-9,12,15-19,36H,3-6,10-11,13-14H2,1-2H3,(H,28,29,30,31)
InChIKeyICCAISOYHHIMTC-UHFFFAOYSA-N
XLogP3.52
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
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 4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol (CID 58299859) is 4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol is CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC(O)CC5)c4n3)nn2)CC1.
What is the InChIKey of 4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol?
The InChIKey is ICCAISOYHHIMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-33(2)17-10-13-34(14-11-17)24-8-7-23(31-32-24)29-26-28-15-21-20-9-12-27-16-22(20)35(25(21)30-26)18-3-5-19(36)6-4-18/h7-9,12,15-19,36H,3-6,10-11,13-14H2,1-2H3,(H,28,29,30,31).
What are the key properties of 4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol?
4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol has a molecular weight of 487.61 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclohexan-1-ol is sourced from PubChem (CID 58299859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).