N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide

C38H41N9O8 — CID 166885677

IUPACN-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(OCC(O)NCCCCCCNC(=O)C4=CCC(c5cnc(NCc6ccco6)n6cnnc56)C=C4)c3C2=O)C(=O)N1
InChIInChI=1S/C38H41N9O8/c48-30-15-14-28(35(51)44-30)47-36(52)26-8-5-9-29(32(26)37(47)53)55-21-31(49)39-16-3-1-2-4-17-40-34(50)24-12-10-23(11-13-24)27-20-42-38(46-22-43-45-33(27)46)41-19-25-7-6-18-54-25/h5-10,12-13,18,20,22-23,28,31,39,49H,1-4,11,14-17,19,21H2,(H,40,50)(H,41,42)(H,44,48,51)
InChIKeyPKQGGRSYLXPJMZ-UHFFFAOYSA-N
MW751.80 g/mol
LogP2.36
Rot. Bonds17

About N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide

N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 166885677) has the molecular formula C38H41N9O8 and a molecular weight of 751.80 g/mol. Its IUPAC name is N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID166885677
Molecular FormulaC38H41N9O8
Molecular Weight751.80 g/mol
Exact Mass751.31
IUPAC NameN-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(OCC(O)NCCCCCCNC(=O)C4=CCC(c5cnc(NCc6ccco6)n6cnnc56)C=C4)c3C2=O)C(=O)N1
InChIInChI=1S/C38H41N9O8/c48-30-15-14-28(35(51)44-30)47-36(52)26-8-5-9-29(32(26)37(47)53)55-21-31(49)39-16-3-1-2-4-17-40-34(50)24-12-10-23(11-13-24)27-20-42-38(46-22-43-45-33(27)46)41-19-25-7-6-18-54-25/h5-10,12-13,18,20,22-23,28,31,39,49H,1-4,11,14-17,19,21H2,(H,40,50)(H,41,42)(H,44,48,51)
InChIKeyPKQGGRSYLXPJMZ-UHFFFAOYSA-N
XLogP2.36
TPSA222.39 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide (CID 166885677) is N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide is O=C1CCC(N2C(=O)c3cccc(OCC(O)NCCCCCCNC(=O)C4=CCC(c5cnc(NCc6ccco6)n6cnnc56)C=C4)c3C2=O)C(=O)N1.
What is the InChIKey of N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is PKQGGRSYLXPJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N9O8/c48-30-15-14-28(35(51)44-30)47-36(52)26-8-5-9-29(32(26)37(47)53)55-21-31(49)39-16-3-1-2-4-17-40-34(50)24-12-10-23(11-13-24)27-20-42-38(46-22-43-45-33(27)46)41-19-25-7-6-18-54-25/h5-10,12-13,18,20,22-23,28,31,39,49H,1-4,11,14-17,19,21H2,(H,40,50)(H,41,42)(H,44,48,51).
What are the key properties of N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide?
N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 751.80 g/mol, XLogP of 2.36, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-1-hydroxyethyl]amino]hexyl]-4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 166885677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).