6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide

C42H44ClN9O6 — CID 155219542

About 6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide

6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide (PubChem CID 155219542) has the molecular formula C42H44ClN9O6 and a molecular weight of 806.32 g/mol. Its IUPAC name is 6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
• PubChem CID: 155219542
• Molecular Formula: C42H44ClN9O6
• Molecular Weight: 806.32 g/mol
• Exact Mass: 805.31
• IUPAC Name: 6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCN(C5CC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C[C@H]6C5)CC4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C42H44ClN9O6/c43-34-20-31(5-1-24(34)21-44)58-30-6-2-27(3-7-30)45-39(54)35-9-11-37(48-47-35)50-15-13-49(14-16-50)29-17-25-22-51(23-26(25)18-29)28-4-8-32-33(19-28)42(57)52(41(32)56)36-10-12-38(53)46-40(36)55/h1,4-5,8-9,11,19-20,25-27,29-30,36H,2-3,6-7,10,12-18,22-23H2,(H,45,54)(H,46,53,55)/t25-,26?,27?,29?,30?,36?/m1/s1
• InChIKey: RIZBTBZAMGPIMF-VTSSQKETSA-N
• XLogP: 3.56
• TPSA: 181.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.32
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide (CID 155219542) is 6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCN(C5CC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C[C@H]6C5)CC4)nn3)CC2)cc1Cl.

What is the InChIKey of 6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?

The InChIKey is RIZBTBZAMGPIMF-VTSSQKETSA-N. The full InChI is InChI=1S/C42H44ClN9O6/c43-34-20-31(5-1-24(34)21-44)58-30-6-2-27(3-7-30)45-39(54)35-9-11-37(48-47-35)50-15-13-49(14-16-50)29-17-25-22-51(23-26(25)18-29)28-4-8-32-33(19-28)42(57)52(41(32)56)36-10-12-38(53)46-40(36)55/h1,4-5,8-9,11,19-20,25-27,29-30,36H,2-3,6-7,10,12-18,22-23H2,(H,45,54)(H,46,53,55)/t25-,26?,27?,29?,30?,36?/m1/s1.

What are the key properties of 6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide?

6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide has a molecular weight of 806.32 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aS)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]piperazin-1-yl]-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide is sourced from PubChem (CID 155219542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).