6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

C70H58Br4ClN19O5 — CID 157359119

IUPAC6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3cc(Br)ccc3cn2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3cc(Br)ccc3cn2)n1.O=C(Cl)c1cc2cc(Br)ccc2cn1.O=C(O)c1cc2cc(Br)ccc2cn1
InChIInChI=1S/2C20H17BrN6O.C10H5BrClNO.C10H6BrNO2.C10H13N5/c2*1-12(2)27-11-23-26-19(27)16-4-3-5-18(24-16)25-20(28)17-9-14-8-15(21)7-6-13(14)10-22-17;11-8-2-1-6-5-13-9(10(12)14)4-7(6)3-8;11-8-2-1-6-5-12-9(10(13)14)4-7(6)3-8;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h2*3-12H,1-2H3,(H,24,25,28);1-5H;1-5H,(H,13,14);3-7H,1-2H3,(H2,11,13)
InChIKeyBIKWSOSTWOTGKA-UHFFFAOYSA-N
MW1600.43 g/mol
LogP16.54
Rot. Bonds12

About 6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 157359119) has the molecular formula C70H58Br4ClN19O5 and a molecular weight of 1600.43 g/mol. Its IUPAC name is 6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
PubChem CID157359119
Molecular FormulaC70H58Br4ClN19O5
Molecular Weight1600.43 g/mol
Exact Mass1595.13
IUPAC Name6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3cc(Br)ccc3cn2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3cc(Br)ccc3cn2)n1.O=C(Cl)c1cc2cc(Br)ccc2cn1.O=C(O)c1cc2cc(Br)ccc2cn1
InChIInChI=1S/2C20H17BrN6O.C10H5BrClNO.C10H6BrNO2.C10H13N5/c2*1-12(2)27-11-23-26-19(27)16-4-3-5-18(24-16)25-20(28)17-9-14-8-15(21)7-6-13(14)10-22-17;11-8-2-1-6-5-13-9(10(12)14)4-7(6)3-8;11-8-2-1-6-5-12-9(10(13)14)4-7(6)3-8;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h2*3-12H,1-2H3,(H,24,25,28);1-5H;1-5H,(H,13,14);3-7H,1-2H3,(H2,11,13)
InChIKeyBIKWSOSTWOTGKA-UHFFFAOYSA-N
XLogP16.54
TPSA320.95 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001600.43
LogP ≤ 516.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide;bis(6-piperidin-1-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide)
CID 157655258
isoquinoline-3-carbonyl chloride;isoquinoline-3-carboxylic acid;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide)
CID 159013884
6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);quinoline-7-carbonyl chloride;quinoline-7-carboxylic acid
CID 159219609
CID 159615385
CID 159615385
N-[2-(4-bromophenyl)ethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]quinoline-2-carboxamide;2-(4-bromophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]ethanamine;quinoline-2-carboxylic acid
CID 160483801
5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride
CID 161318234
6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine
CID 161453511

Frequently Asked Questions

What is the IUPAC name of 6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The IUPAC name of 6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 157359119) is 6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The canonical SMILES for 6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3cc(Br)ccc3cn2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3cc(Br)ccc3cn2)n1.O=C(Cl)c1cc2cc(Br)ccc2cn1.O=C(O)c1cc2cc(Br)ccc2cn1.
What is the InChIKey of 6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The InChIKey is BIKWSOSTWOTGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17BrN6O.C10H5BrClNO.C10H6BrNO2.C10H13N5/c2*1-12(2)27-11-23-26-19(27)16-4-3-5-18(24-16)25-20(28)17-9-14-8-15(21)7-6-13(14)10-22-17;11-8-2-1-6-5-13-9(10(12)14)4-7(6)3-8;11-8-2-1-6-5-12-9(10(13)14)4-7(6)3-8;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h2*3-12H,1-2H3,(H,24,25,28);1-5H;1-5H,(H,13,14);3-7H,1-2H3,(H2,11,13).
What are the key properties of 6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 1600.43 g/mol, XLogP of 16.54, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 157359119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).