N-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide

C36H52I2N6O12 — CID 71813550

IUPACN-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOCCOCCOCCOCCOCCOC(C)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C36H52I2N6O12/c1-3-43(7-6-39-35(47)30-22-40-29-20-26(37)4-5-28(29)41-30)8-9-49-10-11-50-12-13-51-14-15-52-16-17-53-18-19-54-25(2)55-31-21-33(56-32(31)24-45)44-23-27(38)34(46)42-36(44)48/h4-5,20,22-23,25,31-33,45H,3,6-19,21,24H2,1-2H3,(H,39,47)(H,42,46,48)/t25?,31-,32+,33+/m0/s1
InChIKeyKFWQZDLXSJHIBU-DTFUHCPLSA-N
MW1014.65 g/mol
LogP1.55
Rot. Bonds28

About N-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide

N-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (PubChem CID 71813550) has the molecular formula C36H52I2N6O12 and a molecular weight of 1014.65 g/mol. Its IUPAC name is N-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
PubChem CID71813550
Molecular FormulaC36H52I2N6O12
Molecular Weight1014.65 g/mol
Exact Mass1014.17
IUPAC NameN-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOCCOCCOCCOCCOCCOC(C)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C36H52I2N6O12/c1-3-43(7-6-39-35(47)30-22-40-29-20-26(37)4-5-28(29)41-30)8-9-49-10-11-50-12-13-51-14-15-52-16-17-53-18-19-54-25(2)55-31-21-33(56-32(31)24-45)44-23-27(38)34(46)42-36(44)48/h4-5,20,22-23,25,31-33,45H,3,6-19,21,24H2,1-2H3,(H,39,47)(H,42,46,48)/t25?,31-,32+,33+/m0/s1
InChIKeyKFWQZDLXSJHIBU-DTFUHCPLSA-N
XLogP1.55
TPSA207.05 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.65
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]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-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]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-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (CID 71813550) is N-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.
What is the SMILES notation for N-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The canonical SMILES for N-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOCCOCCOCCOCCOCCOC(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-[1-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The InChIKey is KFWQZDLXSJHIBU-DTFUHCPLSA-N. The full InChI is InChI=1S/C36H52I2N6O12/c1-3-43(7-6-39-35(47)30-22-40-29-20-26(37)4-5-28(29)41-30)8-9-49-10-11-50-12-13-51-14-15-52-16-17-53-18-19-54-25(2)55-31-21-33(56-32(31)24-45)44-23-27(38)34(46)42-36(44)48/h4-5,20,22-23,25,31-33,45H,3,6-19,21,24H2,1-2H3,(H,39,47)(H,42,46,48)/t25?,31-,32+,33+/m0/s1.
What are the key properties of N-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
N-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide has a molecular weight of 1014.65 g/mol, XLogP of 1.55, 28 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-[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]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is sourced from PubChem (CID 71813550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).