(2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide

C62H52Br2N10O10 — CID 162007714

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide
SMILESO=C(CCCCBr)ON1C(=O)CCC1=O.O=C(CCCC[n+]1ccc(-c2nc(-c3ccccc3)c3nonc3c2-c2ccccc2)cc1)ON1C(=O)CCC1=O.[Br-].c1ccc(-c2nc(-c3ccncc3)c(-c3ccccc3)c3nonc23)cc1
InChIInChI=1S/C31H26N5O5.C22H14N4O.C9H12BrNO4.BrH/c37-24-14-15-25(38)36(24)40-26(39)13-7-8-18-35-19-16-23(17-20-35)28-27(21-9-3-1-4-10-21)30-31(34-41-33-30)29(32-28)22-11-5-2-6-12-22;1-3-7-15(8-4-1)18-19(17-11-13-23-14-12-17)24-20(16-9-5-2-6-10-16)22-21(18)25-27-26-22;10-6-2-1-3-9(14)15-11-7(12)4-5-8(11)13;/h1-6,9-12,16-17,19-20H,7-8,13-15,18H2;1-14H;1-6H2;1H/q+1;;;/p-1
InChIKeyPXPJPJPUVPNESF-UHFFFAOYSA-M
MW1256.97 g/mol
LogP7.86
Rot. Bonds17

About (2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide

(2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide (PubChem CID 162007714) has the molecular formula C62H52Br2N10O10 and a molecular weight of 1256.97 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide
PubChem CID162007714
Molecular FormulaC62H52Br2N10O10
Molecular Weight1256.97 g/mol
Exact Mass1254.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide
SMILESO=C(CCCCBr)ON1C(=O)CCC1=O.O=C(CCCC[n+]1ccc(-c2nc(-c3ccccc3)c3nonc3c2-c2ccccc2)cc1)ON1C(=O)CCC1=O.[Br-].c1ccc(-c2nc(-c3ccncc3)c(-c3ccccc3)c3nonc23)cc1
InChIInChI=1S/C31H26N5O5.C22H14N4O.C9H12BrNO4.BrH/c37-24-14-15-25(38)36(24)40-26(39)13-7-8-18-35-19-16-23(17-20-35)28-27(21-9-3-1-4-10-21)30-31(34-41-33-30)29(32-28)22-11-5-2-6-12-22;1-3-7-15(8-4-1)18-19(17-11-13-23-14-12-17)24-20(16-9-5-2-6-10-16)22-21(18)25-27-26-22;10-6-2-1-3-9(14)15-11-7(12)4-5-8(11)13;/h1-6,9-12,16-17,19-20H,7-8,13-15,18H2;1-14H;1-6H2;1H/q+1;;;/p-1
InChIKeyPXPJPJPUVPNESF-UHFFFAOYSA-M
XLogP7.86
TPSA247.75 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001256.97
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide (CID 162007714) is (2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide is O=C(CCCCBr)ON1C(=O)CCC1=O.O=C(CCCC[n+]1ccc(-c2nc(-c3ccccc3)c3nonc3c2-c2ccccc2)cc1)ON1C(=O)CCC1=O.[Br-].c1ccc(-c2nc(-c3ccncc3)c(-c3ccccc3)c3nonc23)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide?
The InChIKey is PXPJPJPUVPNESF-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H26N5O5.C22H14N4O.C9H12BrNO4.BrH/c37-24-14-15-25(38)36(24)40-26(39)13-7-8-18-35-19-16-23(17-20-35)28-27(21-9-3-1-4-10-21)30-31(34-41-33-30)29(32-28)22-11-5-2-6-12-22;1-3-7-15(8-4-1)18-19(17-11-13-23-14-12-17)24-20(16-9-5-2-6-10-16)22-21(18)25-27-26-22;10-6-2-1-3-9(14)15-11-7(12)4-5-8(11)13;/h1-6,9-12,16-17,19-20H,7-8,13-15,18H2;1-14H;1-6H2;1H/q+1;;;/p-1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide?
(2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide has a molecular weight of 1256.97 g/mol, XLogP of 7.86, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-bromopentanoate;(2,5-dioxopyrrolidin-1-yl) 5-[4-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]pentanoate;4,7-diphenyl-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;bromide is sourced from PubChem (CID 162007714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).