(4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide

C87H76Br2N14O13 — CID 160556361

IUPAC(4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide
SMILESCC(N)c1cccnc1.O=C(CCCCCBr)ON1C(=O)CCC1=O.O=C(CCCCC[n+]1cccc(-c2nc(-c3ccccc3)c3nonc3c2-c2ccccc2)c1)ON1C(=O)CCC1=O.O=C(c1ccccc1)c1nonc1C(=O)c1ccccc1.[Br-].c1ccc(-c2nc(-c3cccnc3)c(-c3ccccc3)c3nonc23)cc1
InChIInChI=1S/C32H28N5O5.C22H14N4O.C16H10N2O3.C10H14BrNO4.C7H10N2.BrH/c38-25-17-18-26(39)37(25)41-27(40)16-8-3-9-19-36-20-10-15-24(21-36)29-28(22-11-4-1-5-12-22)31-32(35-42-34-31)30(33-29)23-13-6-2-7-14-23;1-3-8-15(9-4-1)18-19(17-12-7-13-23-14-17)24-20(16-10-5-2-6-11-16)22-21(18)25-27-26-22;19-15(11-7-3-1-4-8-11)13-14(18-21-17-13)16(20)12-9-5-2-6-10-12;11-7-3-1-2-4-10(15)16-12-8(13)5-6-9(12)14;1-6(8)7-3-2-4-9-5-7;/h1-2,4-7,10-15,20-21H,3,8-9,16-19H2;1-14H;1-10H;1-7H2;2-6H,8H2,1H3;1H/q+1;;;;;/p-1
InChIKeyJLRRICWKLJWMBX-UHFFFAOYSA-M
MW1685.46 g/mol
LogP12.27
Rot. Bonds24

About (4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide

(4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide (PubChem CID 160556361) has the molecular formula C87H76Br2N14O13 and a molecular weight of 1685.46 g/mol. Its IUPAC name is (4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide.

Molecular Properties

Compound Name(4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide
PubChem CID160556361
Molecular FormulaC87H76Br2N14O13
Molecular Weight1685.46 g/mol
Exact Mass1682.41
IUPAC Name(4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide
SMILESCC(N)c1cccnc1.O=C(CCCCCBr)ON1C(=O)CCC1=O.O=C(CCCCC[n+]1cccc(-c2nc(-c3ccccc3)c3nonc3c2-c2ccccc2)c1)ON1C(=O)CCC1=O.O=C(c1ccccc1)c1nonc1C(=O)c1ccccc1.[Br-].c1ccc(-c2nc(-c3cccnc3)c(-c3ccccc3)c3nonc23)cc1
InChIInChI=1S/C32H28N5O5.C22H14N4O.C16H10N2O3.C10H14BrNO4.C7H10N2.BrH/c38-25-17-18-26(39)37(25)41-27(40)16-8-3-9-19-36-20-10-15-24(21-36)29-28(22-11-4-1-5-12-22)31-32(35-42-34-31)30(33-29)23-13-6-2-7-14-23;1-3-8-15(9-4-1)18-19(17-12-7-13-23-14-17)24-20(16-10-5-2-6-11-16)22-21(18)25-27-26-22;19-15(11-7-3-1-4-8-11)13-14(18-21-17-13)16(20)12-9-5-2-6-10-12;11-7-3-1-2-4-10(15)16-12-8(13)5-6-9(12)14;1-6(8)7-3-2-4-9-5-7;/h1-2,4-7,10-15,20-21H,3,8-9,16-19H2;1-14H;1-10H;1-7H2;2-6H,8H2,1H3;1H/q+1;;;;;/p-1
InChIKeyJLRRICWKLJWMBX-UHFFFAOYSA-M
XLogP12.27
TPSA359.72 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001685.46
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

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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Related Compounds

2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 4-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propan-2-one
CID 158229594
4-Amino-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one;6-(2-bromoethyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one;1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;6-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one;12-methyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one;6-oxido-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one;1,11,14,17-tetrazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one;bromide;iodide
CID 158527383
(2,5-Dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[4-[7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl]pyridin-1-ium-1-yl]hexanoate;[4-(4-methylthiophene-2-carbonyl)-1,2,5-oxadiazol-3-yl]-(5-methylthiophen-2-yl)methanone;7-(4-methylthiophen-2-yl)-4-(5-methylthiophen-2-yl)-6-pyridin-4-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-4-ylethanamine;bromide
CID 159833366
(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
1-[6-Bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-1-pyrrolidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[2-methyl-1-(4-nitrophenyl)indol-3-yl]-2-piperidin-1-ylethanone
CID 167648184

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide?
The IUPAC name of (4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide (CID 160556361) is (4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide.
What is the SMILES notation for (4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide?
The canonical SMILES for (4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide is CC(N)c1cccnc1.O=C(CCCCCBr)ON1C(=O)CCC1=O.O=C(CCCCC[n+]1cccc(-c2nc(-c3ccccc3)c3nonc3c2-c2ccccc2)c1)ON1C(=O)CCC1=O.O=C(c1ccccc1)c1nonc1C(=O)c1ccccc1.[Br-].c1ccc(-c2nc(-c3cccnc3)c(-c3ccccc3)c3nonc23)cc1.
What is the InChIKey of (4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide?
The InChIKey is JLRRICWKLJWMBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H28N5O5.C22H14N4O.C16H10N2O3.C10H14BrNO4.C7H10N2.BrH/c38-25-17-18-26(39)37(25)41-27(40)16-8-3-9-19-36-20-10-15-24(21-36)29-28(22-11-4-1-5-12-22)31-32(35-42-34-31)30(33-29)23-13-6-2-7-14-23;1-3-8-15(9-4-1)18-19(17-12-7-13-23-14-17)24-20(16-10-5-2-6-11-16)22-21(18)25-27-26-22;19-15(11-7-3-1-4-8-11)13-14(18-21-17-13)16(20)12-9-5-2-6-10-12;11-7-3-1-2-4-10(15)16-12-8(13)5-6-9(12)14;1-6(8)7-3-2-4-9-5-7;/h1-2,4-7,10-15,20-21H,3,8-9,16-19H2;1-14H;1-10H;1-7H2;2-6H,8H2,1H3;1H/q+1;;;;;/p-1.
What are the key properties of (4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide?
(4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide has a molecular weight of 1685.46 g/mol, XLogP of 12.27, 24 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-1,2,5-oxadiazol-3-yl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 6-bromohexanoate;(2,5-dioxopyrrolidin-1-yl) 6-[3-(4,7-diphenyl-[1,2,5]oxadiazolo[3,4-c]pyridin-6-yl)pyridin-1-ium-1-yl]hexanoate;4,7-diphenyl-6-pyridin-3-yl-[1,2,5]oxadiazolo[3,4-c]pyridine;1-pyridin-3-ylethanamine;bromide is sourced from PubChem (CID 160556361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).