N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide

C40H42N8O7 — CID 140674348

IUPACN-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3c4c(NC(=O)N5CCCCC5)cccc4C(=O)N3C3CCC(=O)NC3=O)c2)c(O)cc1O
InChIInChI=1S/C40H42N8O7/c1-22(2)26-20-27(33(50)21-32(26)49)36-43-44-40(55)47(36)24-9-10-29-23(19-24)13-17-45(29)18-14-30-35-25(38(53)48(30)31-11-12-34(51)42-37(31)52)7-6-8-28(35)41-39(54)46-15-4-3-5-16-46/h6-10,13,17,19-22,30-31,49-50H,3-5,11-12,14-16,18H2,1-2H3,(H,41,54)(H,44,55)(H,42,51,52)
InChIKeyGEKXQLGUFXTGBA-UHFFFAOYSA-N
MW746.83 g/mol
LogP5.13
Rot. Bonds8

About N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide

N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide (PubChem CID 140674348) has the molecular formula C40H42N8O7 and a molecular weight of 746.83 g/mol. Its IUPAC name is N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide
PubChem CID140674348
Molecular FormulaC40H42N8O7
Molecular Weight746.83 g/mol
Exact Mass746.32
IUPAC NameN-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3c4c(NC(=O)N5CCCCC5)cccc4C(=O)N3C3CCC(=O)NC3=O)c2)c(O)cc1O
InChIInChI=1S/C40H42N8O7/c1-22(2)26-20-27(33(50)21-32(26)49)36-43-44-40(55)47(36)24-9-10-29-23(19-24)13-17-45(29)18-14-30-35-25(38(53)48(30)31-11-12-34(51)42-37(31)52)7-6-8-28(35)41-39(54)46-15-4-3-5-16-46/h6-10,13,17,19-22,30-31,49-50H,3-5,11-12,14-16,18H2,1-2H3,(H,41,54)(H,44,55)(H,42,51,52)
InChIKeyGEKXQLGUFXTGBA-UHFFFAOYSA-N
XLogP5.13
TPSA194.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.83
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide?
The IUPAC name of N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide (CID 140674348) is N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3c4c(NC(=O)N5CCCCC5)cccc4C(=O)N3C3CCC(=O)NC3=O)c2)c(O)cc1O.
What is the InChIKey of N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide?
The InChIKey is GEKXQLGUFXTGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N8O7/c1-22(2)26-20-27(33(50)21-32(26)49)36-43-44-40(55)47(36)24-9-10-29-23(19-24)13-17-45(29)18-14-30-35-25(38(53)48(30)31-11-12-34(51)42-37(31)52)7-6-8-28(35)41-39(54)46-15-4-3-5-16-46/h6-10,13,17,19-22,30-31,49-50H,3-5,11-12,14-16,18H2,1-2H3,(H,41,54)(H,44,55)(H,42,51,52).
What are the key properties of N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide?
N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide has a molecular weight of 746.83 g/mol, XLogP of 5.13, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 140674348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).