N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide

C53H65N13O6S — CID 167308576

About N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide (PubChem CID 167308576) has the molecular formula C53H65N13O6S and a molecular weight of 1012.25 g/mol. Its IUPAC name is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide
• PubChem CID: 167308576
• Molecular Formula: C53H65N13O6S
• Molecular Weight: 1012.25 g/mol
• Exact Mass: 1011.49
• IUPAC Name: N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCCCN4C5CCC4CN(c4ccc(C(=O)N6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)nn4)C5)c3)cn2)CC1
• InChI: InChI=1S/C53H65N13O6S/c1-53(54)20-23-62(24-21-53)45-31-56-48(32-55-45)73-39-10-8-9-35(29-39)57-46(67)11-6-4-2-3-5-7-22-65-37-12-13-38(65)34-64(33-37)44-18-16-42(59-60-44)52(72)63-27-25-61(26-28-63)36-14-15-40-41(30-36)51(71)66(50(40)70)43-17-19-47(68)58-49(43)69/h8-10,14-16,18,29-32,37-38,43H,2-7,11-13,17,19-28,33-34,54H2,1H3,(H,57,67)(H,58,68,69)
• InChIKey: ZZAMLYBNZODHMS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 223.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.25
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide?

The IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide (CID 167308576) is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide.

What is the SMILES notation for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide?

The canonical SMILES for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCCCN4C5CCC4CN(c4ccc(C(=O)N6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)nn4)C5)c3)cn2)CC1.

What is the InChIKey of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide?

The InChIKey is ZZAMLYBNZODHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H65N13O6S/c1-53(54)20-23-62(24-21-53)45-31-56-48(32-55-45)73-39-10-8-9-35(29-39)57-46(67)11-6-4-2-3-5-7-22-65-37-12-13-38(65)34-64(33-37)44-18-16-42(59-60-44)52(72)63-27-25-61(26-28-63)36-14-15-40-41(30-36)51(71)66(50(40)70)43-17-19-47(68)58-49(43)69/h8-10,14-16,18,29-32,37-38,43H,2-7,11-13,17,19-28,33-34,54H2,1H3,(H,57,67)(H,58,68,69).

What are the key properties of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide?

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide has a molecular weight of 1012.25 g/mol, XLogP of 5.12, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-9-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazine-1-carbonyl]pyridazin-3-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]nonanamide is sourced from PubChem (CID 167308576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).