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

C27H34I2N6O7 — CID 71813388

IUPACN-[2-[ethyl-[2-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOC(C)(C)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C27H34I2N6O7/c1-4-34(8-7-30-25(38)20-13-31-19-11-16(28)5-6-18(19)32-20)9-10-40-27(2,3)42-21-12-23(41-22(21)15-36)35-14-17(29)24(37)33-26(35)39/h5-6,11,13-14,21-23,36H,4,7-10,12,15H2,1-3H3,(H,30,38)(H,33,37,39)/t21-,22+,23+/m0/s1
InChIKeyWGTVKKATWRIKFN-YTFSRNRJSA-N
MW808.41 g/mol
LogP1.86
Rot. Bonds13

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

N-[2-[ethyl-[2-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (PubChem CID 71813388) has the molecular formula C27H34I2N6O7 and a molecular weight of 808.41 g/mol. Its IUPAC name is N-[2-[ethyl-[2-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[ethyl-[2-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
PubChem CID71813388
Molecular FormulaC27H34I2N6O7
Molecular Weight808.41 g/mol
Exact Mass808.06
IUPAC NameN-[2-[ethyl-[2-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOC(C)(C)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C27H34I2N6O7/c1-4-34(8-7-30-25(38)20-13-31-19-11-16(28)5-6-18(19)32-20)9-10-40-27(2,3)42-21-12-23(41-22(21)15-36)35-14-17(29)24(37)33-26(35)39/h5-6,11,13-14,21-23,36H,4,7-10,12,15H2,1-3H3,(H,30,38)(H,33,37,39)/t21-,22+,23+/m0/s1
InChIKeyWGTVKKATWRIKFN-YTFSRNRJSA-N
XLogP1.86
TPSA160.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.41
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]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-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The IUPAC name of N-[2-[ethyl-[2-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide (CID 71813388) is N-[2-[ethyl-[2-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide.
What is the SMILES notation for N-[2-[ethyl-[2-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The canonical SMILES for N-[2-[ethyl-[2-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOC(C)(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-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
The InChIKey is WGTVKKATWRIKFN-YTFSRNRJSA-N. The full InChI is InChI=1S/C27H34I2N6O7/c1-4-34(8-7-30-25(38)20-13-31-19-11-16(28)5-6-18(19)32-20)9-10-40-27(2,3)42-21-12-23(41-22(21)15-36)35-14-17(29)24(37)33-26(35)39/h5-6,11,13-14,21-23,36H,4,7-10,12,15H2,1-3H3,(H,30,38)(H,33,37,39)/t21-,22+,23+/m0/s1.
What are the key properties of N-[2-[ethyl-[2-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide?
N-[2-[ethyl-[2-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide has a molecular weight of 808.41 g/mol, XLogP of 1.86, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-[2-[2-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropan-2-yloxy]ethyl]amino]ethyl]-6-iodoquinoxaline-2-carboxamide is sourced from PubChem (CID 71813388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).