bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine

C71H78ClN19O3 — CID 159813550

IUPACbis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Cl)nc3c2)n1.CCCCc1ccc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2n1.CCCCc1ccc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2n1.CCCN
InChIInChI=1S/2C24H26N6O.C20H17ClN6O.C3H9N/c2*1-4-5-7-19-13-12-17-10-11-18(14-21(17)26-19)24(31)28-22-9-6-8-20(27-22)23-29-25-15-30(23)16(2)3;1-12(2)27-11-22-26-19(27)15-4-3-5-18(24-15)25-20(28)14-7-6-13-8-9-17(21)23-16(13)10-14;1-2-3-4/h2*6,8-16H,4-5,7H2,1-3H3,(H,27,28,31);3-12H,1-2H3,(H,24,25,28);2-4H2,1H3
InChIKeyNLIIAACDYAFFEH-UHFFFAOYSA-N
MW1280.99 g/mol
LogP14.86
Rot. Bonds19

About bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine

bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine (PubChem CID 159813550) has the molecular formula C71H78ClN19O3 and a molecular weight of 1280.99 g/mol. Its IUPAC name is bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine.

Molecular Properties

Compound Namebis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine
PubChem CID159813550
Molecular FormulaC71H78ClN19O3
Molecular Weight1280.99 g/mol
Exact Mass1279.62
IUPAC Namebis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Cl)nc3c2)n1.CCCCc1ccc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2n1.CCCCc1ccc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2n1.CCCN
InChIInChI=1S/2C24H26N6O.C20H17ClN6O.C3H9N/c2*1-4-5-7-19-13-12-17-10-11-18(14-21(17)26-19)24(31)28-22-9-6-8-20(27-22)23-29-25-15-30(23)16(2)3;1-12(2)27-11-22-26-19(27)15-4-3-5-18(24-15)25-20(28)14-7-6-13-8-9-17(21)23-16(13)10-14;1-2-3-4/h2*6,8-16H,4-5,7H2,1-3H3,(H,27,28,31);3-12H,1-2H3,(H,24,25,28);2-4H2,1H3
InChIKeyNLIIAACDYAFFEH-UHFFFAOYSA-N
XLogP14.86
TPSA282.79 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001280.99
LogP ≤ 514.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine with MolForge

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Related Compounds

4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide
CID 25242643
US10253018, Example 24
CID 138525683
US10253018, Example 26
CID 138525704
US10253018, Example 32
CID 138525705
US10253018, Example 34
CID 138525728
US10253018, Example 33
CID 138525738
US10253018, Example 35
CID 138525670
US10253018, Example 37
CID 138525677
US10253018, Example 28
CID 138525694
US10253018, Example 31
CID 138525696
US10253018, Example 25
CID 138525697
US10253018, Example 27
CID 138525730

Frequently Asked Questions

What is the IUPAC name of bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine?
The IUPAC name of bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine (CID 159813550) is bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine.
What is the SMILES notation for bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine?
The canonical SMILES for bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Cl)nc3c2)n1.CCCCc1ccc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2n1.CCCCc1ccc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2n1.CCCN.
What is the InChIKey of bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine?
The InChIKey is NLIIAACDYAFFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26N6O.C20H17ClN6O.C3H9N/c2*1-4-5-7-19-13-12-17-10-11-18(14-21(17)26-19)24(31)28-22-9-6-8-20(27-22)23-29-25-15-30(23)16(2)3;1-12(2)27-11-22-26-19(27)15-4-3-5-18(24-15)25-20(28)14-7-6-13-8-9-17(21)23-16(13)10-14;1-2-3-4/h2*6,8-16H,4-5,7H2,1-3H3,(H,27,28,31);3-12H,1-2H3,(H,24,25,28);2-4H2,1H3.
What are the key properties of bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine?
bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine has a molecular weight of 1280.99 g/mol, XLogP of 14.86, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide);2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide;propan-1-amine is sourced from PubChem (CID 159813550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).