2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane

C33H30BBr3Cl2N8O6 — CID 159532083

IUPAC2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane
SMILESBrB(Br)Br.COC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(C(N)=O)n1.NC(=O)c1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1.[2H]CC
InChIInChI=1S/C16H13ClN4O3.C15H11ClN4O3.C2H6.BBr3/c1-24-16(23)13-8-21(15(20-13)14(18)22)7-9-2-3-12-10(4-9)5-11(17)6-19-12;16-10-4-9-3-8(1-2-11(9)18-5-10)6-20-7-12(15(22)23)19-14(20)13(17)21;1-2;2-1(3)4/h2-6,8H,7H2,1H3,(H2,18,22);1-5,7H,6H2,(H2,17,21)(H,22,23);1-2H3;/i;;1D;
InChIKeyMDCYHVLHYYMXNE-XZVVQQHRSA-N
MW957.09 g/mol
LogP7.13
Rot. Bonds8

About 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane

2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane (PubChem CID 159532083) has the molecular formula C33H30BBr3Cl2N8O6 and a molecular weight of 957.09 g/mol. Its IUPAC name is 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane.

Molecular Properties

Compound Name2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane
PubChem CID159532083
Molecular FormulaC33H30BBr3Cl2N8O6
Molecular Weight957.09 g/mol
Exact Mass952.94
IUPAC Name2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane
SMILESBrB(Br)Br.COC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(C(N)=O)n1.NC(=O)c1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1.[2H]CC
InChIInChI=1S/C16H13ClN4O3.C15H11ClN4O3.C2H6.BBr3/c1-24-16(23)13-8-21(15(20-13)14(18)22)7-9-2-3-12-10(4-9)5-11(17)6-19-12;16-10-4-9-3-8(1-2-11(9)18-5-10)6-20-7-12(15(22)23)19-14(20)13(17)21;1-2;2-1(3)4/h2-6,8H,7H2,1H3,(H2,18,22);1-5,7H,6H2,(H2,17,21)(H,22,23);1-2H3;/i;;1D;
InChIKeyMDCYHVLHYYMXNE-XZVVQQHRSA-N
XLogP7.13
TPSA211.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.09
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
CID 158099731
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid
CID 158099732
benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid
CID 158081731
1-[(3-chloroquinolin-6-yl)methyl]-2-(hydroxymethyl)imidazole-4-carboxamide
CID 135354693
methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 134177944
methyl 1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
CID 134177975
lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide
CID 158577660
methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate
CID 134178184
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
CID 134178738
methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625
3-amino-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 134177987

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane?
The IUPAC name of 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane (CID 159532083) is 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane.
What is the SMILES notation for 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane?
The canonical SMILES for 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane is BrB(Br)Br.COC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c(C(N)=O)n1.NC(=O)c1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1.[2H]CC.
What is the InChIKey of 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane?
The InChIKey is MDCYHVLHYYMXNE-XZVVQQHRSA-N. The full InChI is InChI=1S/C16H13ClN4O3.C15H11ClN4O3.C2H6.BBr3/c1-24-16(23)13-8-21(15(20-13)14(18)22)7-9-2-3-12-10(4-9)5-11(17)6-19-12;16-10-4-9-3-8(1-2-11(9)18-5-10)6-20-7-12(15(22)23)19-14(20)13(17)21;1-2;2-1(3)4/h2-6,8H,7H2,1H3,(H2,18,22);1-5,7H,6H2,(H2,17,21)(H,22,23);1-2H3;/i;;1D;.
What are the key properties of 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane?
2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane has a molecular weight of 957.09 g/mol, XLogP of 7.13, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane is sourced from PubChem (CID 159532083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).