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

C28H37N9O — CID 58299962

IUPAC5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCC(C)(C)CC5)c4n3)nn2)CC1
InChIInChI=1S/C28H37N9O/c1-28(2)12-7-19(8-13-28)37-24-20(9-14-29-26(24)38)21-17-30-27(32-25(21)37)31-22-5-6-23(34-33-22)36-15-10-18(11-16-36)35(3)4/h5-6,9,14,17-19H,7-8,10-13,15-16H2,1-4H3,(H,29,38)(H,30,31,32,33)
InChIKeyTUDYCNCMJMILHK-UHFFFAOYSA-N
MW515.67 g/mol
LogP4.48
Rot. Bonds5

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

5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one (PubChem CID 58299962) has the molecular formula C28H37N9O and a molecular weight of 515.67 g/mol. Its IUPAC name is 5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one.

Molecular Properties

Compound Name5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
PubChem CID58299962
Molecular FormulaC28H37N9O
Molecular Weight515.67 g/mol
Exact Mass515.31
IUPAC Name5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCC(C)(C)CC5)c4n3)nn2)CC1
InChIInChI=1S/C28H37N9O/c1-28(2)12-7-19(8-13-28)37-24-20(9-14-29-26(24)38)21-17-30-27(32-25(21)37)31-22-5-6-23(34-33-22)36-15-10-18(11-16-36)35(3)4/h5-6,9,14,17-19H,7-8,10-13,15-16H2,1-4H3,(H,29,38)(H,30,31,32,33)
InChIKeyTUDYCNCMJMILHK-UHFFFAOYSA-N
XLogP4.48
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one?
The IUPAC name of 5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one (CID 58299962) is 5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one.
What is the SMILES notation for 5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one?
The canonical SMILES for 5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one is CN(C)C1CCN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCC(C)(C)CC5)c4n3)nn2)CC1.
What is the InChIKey of 5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one?
The InChIKey is TUDYCNCMJMILHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O/c1-28(2)12-7-19(8-13-28)37-24-20(9-14-29-26(24)38)21-17-30-27(32-25(21)37)31-22-5-6-23(34-33-22)36-15-10-18(11-16-36)35(3)4/h5-6,9,14,17-19H,7-8,10-13,15-16H2,1-4H3,(H,29,38)(H,30,31,32,33).
What are the key properties of 5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one?
5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one has a molecular weight of 515.67 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[4-(dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]-8-(4,4-dimethylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one is sourced from PubChem (CID 58299962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).