N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide

C44H68I2N6O16 — CID 71813551

IUPACN-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C44H68I2N6O16/c1-3-51(7-6-47-43(55)38-30-48-37-28-34(45)4-5-36(37)49-38)8-9-57-10-11-58-12-13-59-14-15-60-16-17-61-18-19-62-20-21-63-22-23-64-24-25-65-26-27-66-33(2)67-39-29-41(68-40(39)32-53)52-31-35(46)42(54)50-44(52)56/h4-5,28,30-31,33,39-41,53H,3,6-27,29,32H2,1-2H3,(H,47,55)(H,50,54,56)/t33?,39-,40+,41+/m0/s1
InChIKeyBPVKJRCPWOEGKB-MYHWTHJFSA-N
MW1190.86 g/mol
LogP1.62
Rot. Bonds40

About N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide

N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (PubChem CID 71813551) has the molecular formula C44H68I2N6O16 and a molecular weight of 1190.86 g/mol. Its IUPAC name is N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
PubChem CID71813551
Molecular FormulaC44H68I2N6O16
Molecular Weight1190.86 g/mol
Exact Mass1190.28
IUPAC NameN-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C44H68I2N6O16/c1-3-51(7-6-47-43(55)38-30-48-37-28-34(45)4-5-36(37)49-38)8-9-57-10-11-58-12-13-59-14-15-60-16-17-61-18-19-62-20-21-63-22-23-64-24-25-65-26-27-66-33(2)67-39-29-41(68-40(39)32-53)52-31-35(46)42(54)50-44(52)56/h4-5,28,30-31,33,39-41,53H,3,6-27,29,32H2,1-2H3,(H,47,55)(H,50,54,56)/t33?,39-,40+,41+/m0/s1
InChIKeyBPVKJRCPWOEGKB-MYHWTHJFSA-N
XLogP1.62
TPSA243.97 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.86
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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': 'iodine', 'substructure': 'N/A'}

Analyze N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The IUPAC name of N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (CID 71813551) is N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.
What is the SMILES notation for N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The canonical SMILES for N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(C)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The InChIKey is BPVKJRCPWOEGKB-MYHWTHJFSA-N. The full InChI is InChI=1S/C44H68I2N6O16/c1-3-51(7-6-47-43(55)38-30-48-37-28-34(45)4-5-36(37)49-38)8-9-57-10-11-58-12-13-59-14-15-60-16-17-61-18-19-62-20-21-63-22-23-64-24-25-65-26-27-66-33(2)67-39-29-41(68-40(39)32-53)52-31-35(46)42(54)50-44(52)56/h4-5,28,30-31,33,39-41,53H,3,6-27,29,32H2,1-2H3,(H,47,55)(H,50,54,56)/t33?,39-,40+,41+/m0/s1.
What are the key properties of N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide has a molecular weight of 1190.86 g/mol, XLogP of 1.62, 40 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is sourced from PubChem (CID 71813551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).