2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione

C42H43N9O7S — CID 162642981

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(N5CCN(C(=O)CCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1
InChIInChI=1S/C42H43N9O7S/c1-59(57,58)31-16-9-27(10-17-31)34-6-5-7-36-45-42(47-51(34)36)44-28-11-14-30(15-12-28)48-22-24-49(25-23-48)38(53)8-3-2-4-21-43-29-13-18-32-33(26-29)41(56)50(40(32)55)35-19-20-37(52)46-39(35)54/h5-7,9-18,26,35,43H,2-4,8,19-25H2,1H3,(H,44,47)(H,46,52,54)
InChIKeyMTCPYGZKKHMWAU-UHFFFAOYSA-N
MW817.93 g/mol
LogP4.27
Rot. Bonds13

About 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione (PubChem CID 162642981) has the molecular formula C42H43N9O7S and a molecular weight of 817.93 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
PubChem CID162642981
Molecular FormulaC42H43N9O7S
Molecular Weight817.93 g/mol
Exact Mass817.30
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(N5CCN(C(=O)CCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1
InChIInChI=1S/C42H43N9O7S/c1-59(57,58)31-16-9-27(10-17-31)34-6-5-7-36-45-42(47-51(34)36)44-28-11-14-30(15-12-28)48-22-24-49(25-23-48)38(53)8-3-2-4-21-43-29-13-18-32-33(26-29)41(56)50(40(32)55)35-19-20-37(52)46-39(35)54/h5-7,9-18,26,35,43H,2-4,8,19-25H2,1H3,(H,44,47)(H,46,52,54)
InChIKeyMTCPYGZKKHMWAU-UHFFFAOYSA-N
XLogP4.27
TPSA195.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.93
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione (CID 162642981) is 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione is CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(N5CCN(C(=O)CCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?
The InChIKey is MTCPYGZKKHMWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N9O7S/c1-59(57,58)31-16-9-27(10-17-31)34-6-5-7-36-45-42(47-51(34)36)44-28-11-14-30(15-12-28)48-22-24-49(25-23-48)38(53)8-3-2-4-21-43-29-13-18-32-33(26-29)41(56)50(40(32)55)35-19-20-37(52)46-39(35)54/h5-7,9-18,26,35,43H,2-4,8,19-25H2,1H3,(H,44,47)(H,46,52,54).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione has a molecular weight of 817.93 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 162642981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).