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)

C70H62ClN19O5 — CID 159013884

About 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)

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) (PubChem CID 159013884) has the molecular formula C70H62ClN19O5 and a molecular weight of 1284.85 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 159013884
• Molecular Formula: C70H62ClN19O5
• Molecular Weight: 1284.85 g/mol
• Exact Mass: 1283.49
• IUPAC Name: 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)
• SMILES: CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3ccccc3cn2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3ccccc3cn2)n1.O=C(Cl)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1
• InChI: InChI=1S/2C20H18N6O.C10H6ClNO.C10H13N5.C10H7NO2/c2*1-13(2)26-12-22-25-19(26)16-8-5-9-18(23-16)24-20(27)17-10-14-6-3-4-7-15(14)11-21-17;11-10(13)9-5-7-3-1-2-4-8(7)6-12-9;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h2*3-13H,1-2H3,(H,23,24,27);1-6H;3-7H,1-2H3,(H2,11,13);1-6H,(H,12,13)
• InChIKey: JSVNNTYATYJXJA-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 320.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.85
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3ccccc3cn2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3ccccc3cn2)n1.O=C(Cl)c1cc2ccccc2cn1.O=C(O)c1cc2ccccc2cn1.

What is the InChIKey of 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)?

The InChIKey is JSVNNTYATYJXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18N6O.C10H6ClNO.C10H13N5.C10H7NO2/c2*1-13(2)26-12-22-25-19(26)16-8-5-9-18(23-16)24-20(27)17-10-14-6-3-4-7-15(14)11-21-17;11-10(13)9-5-7-3-1-2-4-8(7)6-12-9;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h2*3-13H,1-2H3,(H,23,24,27);1-6H;3-7H,1-2H3,(H2,11,13);1-6H,(H,12,13).

What are the key properties of 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)?

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) has a molecular weight of 1284.85 g/mol, XLogP of 13.49, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 159013884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).