6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide

C50H56N12O5S — CID 172514131

IUPAC6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCc4ccc(N5CCN(c6ccc(C(=O)NCc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)nn6)CC5)cc4)c3)cn2)CC1
InChIInChI=1S/C50H56N12O5S/c1-50(51)19-21-60(22-20-50)43-30-53-46(31-52-43)68-38-7-4-6-36(28-38)55-44(63)8-3-2-5-33-9-12-37(13-10-33)59-23-25-61(26-24-59)42-17-15-40(57-58-42)47(65)54-29-34-11-14-39-35(27-34)32-62(49(39)67)41-16-18-45(64)56-48(41)66/h4,6-7,9-15,17,27-28,30-31,41H,2-3,5,8,16,18-26,29,32,51H2,1H3,(H,54,65)(H,55,63)(H,56,64,66)
InChIKeyNPAZLHKKRWYNLD-UHFFFAOYSA-N
MW937.14 g/mol
LogP5.10
Rot. Bonds15

About 6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide

6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide (PubChem CID 172514131) has the molecular formula C50H56N12O5S and a molecular weight of 937.14 g/mol. Its IUPAC name is 6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide
PubChem CID172514131
Molecular FormulaC50H56N12O5S
Molecular Weight937.14 g/mol
Exact Mass936.42
IUPAC Name6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCc4ccc(N5CCN(c6ccc(C(=O)NCc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)nn6)CC5)cc4)c3)cn2)CC1
InChIInChI=1S/C50H56N12O5S/c1-50(51)19-21-60(22-20-50)43-30-53-46(31-52-43)68-38-7-4-6-36(28-38)55-44(63)8-3-2-5-33-9-12-37(13-10-33)59-23-25-61(26-24-59)42-17-15-40(57-58-42)47(65)54-29-34-11-14-39-35(27-34)32-62(49(39)67)41-16-18-45(64)56-48(41)66/h4,6-7,9-15,17,27-28,30-31,41H,2-3,5,8,16,18-26,29,32,51H2,1H3,(H,54,65)(H,55,63)(H,56,64,66)
InChIKeyNPAZLHKKRWYNLD-UHFFFAOYSA-N
XLogP5.10
TPSA211.98 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.14
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide (CID 172514131) is 6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCc4ccc(N5CCN(c6ccc(C(=O)NCc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)nn6)CC5)cc4)c3)cn2)CC1.
What is the InChIKey of 6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide?
The InChIKey is NPAZLHKKRWYNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N12O5S/c1-50(51)19-21-60(22-20-50)43-30-53-46(31-52-43)68-38-7-4-6-36(28-38)55-44(63)8-3-2-5-33-9-12-37(13-10-33)59-23-25-61(26-24-59)42-17-15-40(57-58-42)47(65)54-29-34-11-14-39-35(27-34)32-62(49(39)67)41-16-18-45(64)56-48(41)66/h4,6-7,9-15,17,27-28,30-31,41H,2-3,5,8,16,18-26,29,32,51H2,1H3,(H,54,65)(H,55,63)(H,56,64,66).
What are the key properties of 6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide?
6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 937.14 g/mol, XLogP of 5.10, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[5-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-5-oxopentyl]phenyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 172514131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).