8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate

C44H39BrN10O8 — CID 159392541

IUPAC8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate
SMILESC[C@@H]1CNC[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1.C[C@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN(c2ccc(C#N)c3nccnc23)C1.N#Cc1ccc(Br)c2nccnc12
InChIInChI=1S/C22H19N5O4.C13H16N2O4.C9H4BrN3/c1-14-10-18(31-22(28)15-2-5-17(6-3-15)27(29)30)13-26(12-14)19-7-4-16(11-23)20-21(19)25-9-8-24-20;1-9-6-12(8-14-7-9)19-13(16)10-2-4-11(5-3-10)15(17)18;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8/h2-9,14,18H,10,12-13H2,1H3;2-5,9,12,14H,6-8H2,1H3;1-4H/t14-,18-;9-,12-;/m00./s1
InChIKeyLMHNMAMBSBLJGK-SOOLWCJYSA-N
MW915.76 g/mol
LogP7.50
Rot. Bonds7

About 8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate

8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate (PubChem CID 159392541) has the molecular formula C44H39BrN10O8 and a molecular weight of 915.76 g/mol. Its IUPAC name is 8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate
PubChem CID159392541
Molecular FormulaC44H39BrN10O8
Molecular Weight915.76 g/mol
Exact Mass914.21
IUPAC Name8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate
SMILESC[C@@H]1CNC[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1.C[C@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN(c2ccc(C#N)c3nccnc23)C1.N#Cc1ccc(Br)c2nccnc12
InChIInChI=1S/C22H19N5O4.C13H16N2O4.C9H4BrN3/c1-14-10-18(31-22(28)15-2-5-17(6-3-15)27(29)30)13-26(12-14)19-7-4-16(11-23)20-21(19)25-9-8-24-20;1-9-6-12(8-14-7-9)19-13(16)10-2-4-11(5-3-10)15(17)18;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8/h2-9,14,18H,10,12-13H2,1H3;2-5,9,12,14H,6-8H2,1H3;1-4H/t14-,18-;9-,12-;/m00./s1
InChIKeyLMHNMAMBSBLJGK-SOOLWCJYSA-N
XLogP7.50
TPSA253.29 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.76
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate?
The IUPAC name of 8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate (CID 159392541) is 8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate.
What is the SMILES notation for 8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate?
The canonical SMILES for 8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate is C[C@@H]1CNC[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1.C[C@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN(c2ccc(C#N)c3nccnc23)C1.N#Cc1ccc(Br)c2nccnc12.
What is the InChIKey of 8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate?
The InChIKey is LMHNMAMBSBLJGK-SOOLWCJYSA-N. The full InChI is InChI=1S/C22H19N5O4.C13H16N2O4.C9H4BrN3/c1-14-10-18(31-22(28)15-2-5-17(6-3-15)27(29)30)13-26(12-14)19-7-4-16(11-23)20-21(19)25-9-8-24-20;1-9-6-12(8-14-7-9)19-13(16)10-2-4-11(5-3-10)15(17)18;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8/h2-9,14,18H,10,12-13H2,1H3;2-5,9,12,14H,6-8H2,1H3;1-4H/t14-,18-;9-,12-;/m00./s1.
What are the key properties of 8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate?
8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate has a molecular weight of 915.76 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromoquinoxaline-5-carbonitrile;[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-methylpiperidin-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 159392541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).