5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide

C23H23BrN6O3 — CID 155777017

IUPAC5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(NO)c1ccc(NC(=O)N2CC3CCN(c4cnc5cc(Br)ccc5n4)CC3C2)cc1
InChIInChI=1S/C23H23BrN6O3/c24-17-3-6-19-20(9-17)25-10-21(27-19)29-8-7-15-11-30(13-16(15)12-29)23(32)26-18-4-1-14(2-5-18)22(31)28-33/h1-6,9-10,15-16,33H,7-8,11-13H2,(H,26,32)(H,28,31)
InChIKeyBDRFHMWMSDJIHL-UHFFFAOYSA-N
MW511.38 g/mol
LogP3.50
Rot. Bonds3

About 5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide

5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 155777017) has the molecular formula C23H23BrN6O3 and a molecular weight of 511.38 g/mol. Its IUPAC name is 5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID155777017
Molecular FormulaC23H23BrN6O3
Molecular Weight511.38 g/mol
Exact Mass510.10
IUPAC Name5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(NO)c1ccc(NC(=O)N2CC3CCN(c4cnc5cc(Br)ccc5n4)CC3C2)cc1
InChIInChI=1S/C23H23BrN6O3/c24-17-3-6-19-20(9-17)25-10-21(27-19)29-8-7-15-11-30(13-16(15)12-29)23(32)26-18-4-1-14(2-5-18)22(31)28-33/h1-6,9-10,15-16,33H,7-8,11-13H2,(H,26,32)(H,28,31)
InChIKeyBDRFHMWMSDJIHL-UHFFFAOYSA-N
XLogP3.50
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(dimethylamino)quinoxalin-2-yl]-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
CID 155777024
N-[4-(hydroxycarbamoyl)phenyl]-5-(6-methoxyquinolin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
CID 155777003
(4aR)-6-(6-bromoquinoxalin-2-yl)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
CID 175436291
N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoxalin-6-yl]-4-[3-(trifluoromethyl)phenyl]benzamide
CID 66551224
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-hydroxyquinoxaline-6-carboxamide
CID 162733709
N-(1-quinoxalin-2-ylpiperidin-4-yl)benzamide
CID 33378138
(3S)-1-(6-aminoquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 97168760
1-(7-bromoquinoxalin-2-yl)-N,N-dimethylpiperidin-3-amine
CID 68506217
4-[1-(7-bromoquinoxalin-2-yl)azetidin-3-yl]morpholine
CID 175512014
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514
4-(4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)quinoxalin-6-yl]benzamide
CID 142709338
N-(4-bromophenyl)-4-(cyclopropanecarbonylamino)benzamide
CID 26913884

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of 5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide (CID 155777017) is 5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for 5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide is O=C(NO)c1ccc(NC(=O)N2CC3CCN(c4cnc5cc(Br)ccc5n4)CC3C2)cc1.
What is the InChIKey of 5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is BDRFHMWMSDJIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6O3/c24-17-3-6-19-20(9-17)25-10-21(27-19)29-8-7-15-11-30(13-16(15)12-29)23(32)26-18-4-1-14(2-5-18)22(31)28-33/h1-6,9-10,15-16,33H,7-8,11-13H2,(H,26,32)(H,28,31).
What are the key properties of 5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 511.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromoquinoxalin-2-yl)-N-[4-(hydroxycarbamoyl)phenyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 155777017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).