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]-3-(dimethylamino)piperidin-4-ol

C25H31N9O — CID 58300066

About 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]-3-(dimethylamino)piperidin-4-ol

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]-3-(dimethylamino)piperidin-4-ol (PubChem CID 58300066) has the molecular formula C25H31N9O and a molecular weight of 473.59 g/mol. Its IUPAC name is 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]-3-(dimethylamino)piperidin-4-ol.

Molecular Properties

• Compound Name: 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]-3-(dimethylamino)piperidin-4-ol
• PubChem CID: 58300066
• Molecular Formula: C25H31N9O
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.27
• IUPAC Name: 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]-3-(dimethylamino)piperidin-4-ol
• SMILES: CN(C)C1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCC1O
• InChI: InChI=1S/C25H31N9O/c1-32(2)20-15-33(12-10-21(20)35)23-8-7-22(30-31-23)28-25-27-13-18-17-9-11-26-14-19(17)34(24(18)29-25)16-5-3-4-6-16/h7-9,11,13-14,16,20-21,35H,3-6,10,12,15H2,1-2H3,(H,27,28,29,30)
• InChIKey: XNFJUHZLDMOZHP-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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]-3-(dimethylamino)piperidin-4-ol?

The IUPAC name of 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]-3-(dimethylamino)piperidin-4-ol (CID 58300066) is 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]-3-(dimethylamino)piperidin-4-ol.

What is the SMILES notation for 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]-3-(dimethylamino)piperidin-4-ol?

The canonical SMILES for 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]-3-(dimethylamino)piperidin-4-ol is CN(C)C1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCC1O.

What is the InChIKey of 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]-3-(dimethylamino)piperidin-4-ol?

The InChIKey is XNFJUHZLDMOZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O/c1-32(2)20-15-33(12-10-21(20)35)23-8-7-22(30-31-23)28-25-27-13-18-17-9-11-26-14-19(17)34(24(18)29-25)16-5-3-4-6-16/h7-9,11,13-14,16,20-21,35H,3-6,10,12,15H2,1-2H3,(H,27,28,29,30).

What are the key properties of 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]-3-(dimethylamino)piperidin-4-ol?

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]-3-(dimethylamino)piperidin-4-ol has a molecular weight of 473.59 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-3-(dimethylamino)piperidin-4-ol is sourced from PubChem (CID 58300066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).