(3R,4R)-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;(3S,4S)-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

C50H62N18O2 — CID 158786928

About (3R,4R)-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;(3S,4S)-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

(3R,4R)-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;(3S,4S)-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 158786928) has the molecular formula C50H62N18O2 and a molecular weight of 947.17 g/mol. Its IUPAC name is (3R,4R)-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;(3S,4S)-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: (3R,4R)-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;(3S,4S)-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: 158786928
• Molecular Formula: C50H62N18O2
• Molecular Weight: 947.17 g/mol
• Exact Mass: 946.53
• IUPAC Name: (3R,4R)-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;(3S,4S)-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)[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC[C@H]1O.CN(C)[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC[C@@H]1O
• InChI: InChI=1S/2C25H31N9O/c2*1-32(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/h2*7-9,11,13-14,16,20-21,35H,3-6,10,12,15H2,1-2H3,(H,27,28,29,30)/t2*20-,21-/m10/s1
• InChIKey: IRUKEASXKDVQFY-AMYMRZQESA-N
• XLogP: 6.26
• TPSA: 216.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.17
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-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;(3S,4S)-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 (3R,4R)-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;(3S,4S)-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 158786928) is (3R,4R)-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;(3S,4S)-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 (3R,4R)-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;(3S,4S)-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 (3R,4R)-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;(3S,4S)-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)[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC[C@H]1O.CN(C)[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC[C@@H]1O.

What is the InChIKey of (3R,4R)-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;(3S,4S)-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 IRUKEASXKDVQFY-AMYMRZQESA-N. The full InChI is InChI=1S/2C25H31N9O/c2*1-32(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/h2*7-9,11,13-14,16,20-21,35H,3-6,10,12,15H2,1-2H3,(H,27,28,29,30)/t2*20-,21-/m10/s1.

What are the key properties of (3R,4R)-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;(3S,4S)-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?

(3R,4R)-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;(3S,4S)-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 947.17 g/mol, XLogP of 6.26, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-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;(3S,4S)-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 158786928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).