2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione

C43H44F3N7O5 — CID 134481502

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3cnc(CCCN4CCN(CCCCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C43H44F3N7O5/c1-50-36-13-14-47-26-33(36)30-9-7-27(23-38(30)50)28-22-34(43(44,45)46)35(48-25-28)6-5-16-52-19-17-51(18-20-52)15-3-2-4-21-58-29-8-10-31-32(24-29)42(57)53(41(31)56)37-11-12-39(54)49-40(37)55/h7-10,13-14,22-26,37H,2-6,11-12,15-21H2,1H3,(H,49,54,55)
InChIKeyNAXVDGXEPMYEMD-UHFFFAOYSA-N
MW795.86 g/mol
LogP6.01
Rot. Bonds13

About 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione (PubChem CID 134481502) has the molecular formula C43H44F3N7O5 and a molecular weight of 795.86 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione
PubChem CID134481502
Molecular FormulaC43H44F3N7O5
Molecular Weight795.86 g/mol
Exact Mass795.34
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3cnc(CCCN4CCN(CCCCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C43H44F3N7O5/c1-50-36-13-14-47-26-33(36)30-9-7-27(23-38(30)50)28-22-34(43(44,45)46)35(48-25-28)6-5-16-52-19-17-51(18-20-52)15-3-2-4-21-58-29-8-10-31-32(24-29)42(57)53(41(31)56)37-11-12-39(54)49-40(37)55/h7-10,13-14,22-26,37H,2-6,11-12,15-21H2,1H3,(H,49,54,55)
InChIKeyNAXVDGXEPMYEMD-UHFFFAOYSA-N
XLogP6.01
TPSA129.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.86
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione (CID 134481502) is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3cnc(CCCN4CCN(CCCCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione?
The InChIKey is NAXVDGXEPMYEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F3N7O5/c1-50-36-13-14-47-26-33(36)30-9-7-27(23-38(30)50)28-22-34(43(44,45)46)35(48-25-28)6-5-16-52-19-17-51(18-20-52)15-3-2-4-21-58-29-8-10-31-32(24-29)42(57)53(41(31)56)37-11-12-39(54)49-40(37)55/h7-10,13-14,22-26,37H,2-6,11-12,15-21H2,1H3,(H,49,54,55).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione has a molecular weight of 795.86 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione is sourced from PubChem (CID 134481502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).