3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C43H49N11O4S — CID 167474984

About 3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 167474984) has the molecular formula C43H49N11O4S and a molecular weight of 816.00 g/mol. Its IUPAC name is 3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 167474984
• Molecular Formula: C43H49N11O4S
• Molecular Weight: 816.00 g/mol
• Exact Mass: 815.37
• IUPAC Name: 3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CN1C2CCC1CN(c1nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3CCOCC3)s1)C2.O=C1CCC(c2ccc(OC3CCCCC3)nc2)C(=O)N1
• InChI: InChI=1S/C27H29N9OS.C16H20N2O3/c1-34-20-2-3-21(34)16-35(15-20)27-33-32-26(38-27)22-14-29-24(11-23(22)31-18-6-8-37-9-7-18)25-5-4-19-10-17(12-28)13-30-36(19)25;19-14-8-7-13(16(20)18-14)11-6-9-15(17-10-11)21-12-4-2-1-3-5-12/h4-5,10-11,13-14,18,20-21H,2-3,6-9,15-16H2,1H3,(H,29,31);6,9-10,12-13H,1-5,7-8H2,(H,18,19,20)
• InChIKey: ATYPDHLPAMPIMA-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 175.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.00
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 167474984) is 3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CN1C2CCC1CN(c1nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3CCOCC3)s1)C2.O=C1CCC(c2ccc(OC3CCCCC3)nc2)C(=O)N1.

What is the InChIKey of 3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is ATYPDHLPAMPIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9OS.C16H20N2O3/c1-34-20-2-3-21(34)16-35(15-20)27-33-32-26(38-27)22-14-29-24(11-23(22)31-18-6-8-37-9-7-18)25-5-4-19-10-17(12-28)13-30-36(19)25;19-14-8-7-13(16(20)18-14)11-6-9-15(17-10-11)21-12-4-2-1-3-5-12/h4-5,10-11,13-14,18,20-21H,2-3,6-9,15-16H2,1H3,(H,29,31);6,9-10,12-13H,1-5,7-8H2,(H,18,19,20).

What are the key properties of 3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 816.00 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-cyclohexyloxy-3-pyridinyl)piperidine-2,6-dione;7-[5-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 167474984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).