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

C26H32I2N6O8 — CID 102527652

IUPACN-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOC(C)O[C@H]1C[C@H](On2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C26H32I2N6O8/c1-3-33(7-6-29-25(37)20-12-30-19-10-16(27)4-5-18(19)31-20)8-9-39-15(2)40-21-11-23(41-22(21)14-35)42-34-13-17(28)24(36)32-26(34)38/h4-5,10,12-13,15,21-23,35H,3,6-9,11,14H2,1-2H3,(H,29,37)(H,32,36,38)/t15?,21-,22+,23-/m0/s1
InChIKeyRCRRQHHOOQOJMI-XDEPZLJASA-N
MW810.38 g/mol
LogP0.72
Rot. Bonds14

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

N-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (PubChem CID 102527652) has the molecular formula C26H32I2N6O8 and a molecular weight of 810.38 g/mol. Its IUPAC name is N-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
PubChem CID102527652
Molecular FormulaC26H32I2N6O8
Molecular Weight810.38 g/mol
Exact Mass810.04
IUPAC NameN-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOC(C)O[C@H]1C[C@H](On2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C26H32I2N6O8/c1-3-33(7-6-29-25(37)20-12-30-19-10-16(27)4-5-18(19)31-20)8-9-39-15(2)40-21-11-23(41-22(21)14-35)42-34-13-17(28)24(36)32-26(34)38/h4-5,10,12-13,15,21-23,35H,3,6-9,11,14H2,1-2H3,(H,29,37)(H,32,36,38)/t15?,21-,22+,23-/m0/s1
InChIKeyRCRRQHHOOQOJMI-XDEPZLJASA-N
XLogP0.72
TPSA170.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.38
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]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-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The IUPAC name of N-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (CID 102527652) is N-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.
What is the SMILES notation for N-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The canonical SMILES for N-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOC(C)O[C@H]1C[C@H](On2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of N-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The InChIKey is RCRRQHHOOQOJMI-XDEPZLJASA-N. The full InChI is InChI=1S/C26H32I2N6O8/c1-3-33(7-6-29-25(37)20-12-30-19-10-16(27)4-5-18(19)31-20)8-9-39-15(2)40-21-11-23(41-22(21)14-35)42-34-13-17(28)24(36)32-26(34)38/h4-5,10,12-13,15,21-23,35H,3,6-9,11,14H2,1-2H3,(H,29,37)(H,32,36,38)/t15?,21-,22+,23-/m0/s1.
What are the key properties of N-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
N-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide has a molecular weight of 810.38 g/mol, XLogP of 0.72, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-[2-[1-[(2R,3S,5S)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxyoxolan-3-yl]oxyethoxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is sourced from PubChem (CID 102527652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).