methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride

C100H156BrClIN21O8 — CID 157494286

About methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride

methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride (PubChem CID 157494286) has the molecular formula C100H156BrClIN21O8 and a molecular weight of 2022.75 g/mol. Its IUPAC name is methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride.

Molecular Properties

• Compound Name: methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride
• PubChem CID: 157494286
• Molecular Formula: C100H156BrClIN21O8
• Molecular Weight: 2022.75 g/mol
• Exact Mass: 2020.04
• IUPAC Name: methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride
• SMILES: C.C.C.C.C.C.C.C.C.C.CC(C)(C#N)c1c[nH]c2ncccc12.CC(C)(CN)c1c[nH]c2ncccc12.CC(C)OC(=O)C(=O)CBr.CC(C)OC(=O)C1=CN(C(=O)N2CC[N+](C)(C)CC2)CC(C)(C)c2c1[nH]c1ncccc21.CC(C)OC(=O)C1=CNCC(C)(C)c2c1[nH]c1ncccc21.CN1CCNCC1.Cl.N#CCc1c[nH]c2ncccc12.[I-].c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C24H34N5O3.C17H21N3O2.C11H15N3.C11H11N3.C9H7N3.C7H6N2.C6H9BrO3.C5H12N2.10CH4.ClH.HI/c1-16(2)32-22(30)18-14-28(23(31)27-10-12-29(5,6)13-11-27)15-24(3,4)19-17-8-7-9-25-21(17)26-20(18)19;1-10(2)22-16(21)12-8-18-9-17(3,4)13-11-6-5-7-19-15(11)20-14(12)13;2*1-11(2,7-12)9-6-14-10-8(9)4-3-5-13-10;10-4-3-7-6-12-9-8(7)2-1-5-11-9;1-2-6-3-5-9-7(6)8-4-1;1-4(2)10-6(9)5(8)3-7;1-7-4-2-6-3-5-7;;;;;;;;;;;;/h7-9,14,16H,10-13,15H2,1-6H3,(H,25,26);5-8,10,18H,9H2,1-4H3,(H,19,20);3-6H,7,12H2,1-2H3,(H,13,14);3-6H,1-2H3,(H,13,14);1-2,5-6H,3H2,(H,11,12);1-5H,(H,8,9);4H,3H2,1-2H3;6H,2-5H2,1H3;10*1H4;2*1H/q+1;;;;;;;;;;;;;;;;;;;/p-1
• InChIKey: VXOOTQNHMJALCM-UHFFFAOYSA-M
• XLogP: 17.26
• TPSA: 392.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2022.75
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride?

The IUPAC name of methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride (CID 157494286) is methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride.

What is the SMILES notation for methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride?

The canonical SMILES for methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride is C.C.C.C.C.C.C.C.C.C.CC(C)(C#N)c1c[nH]c2ncccc12.CC(C)(CN)c1c[nH]c2ncccc12.CC(C)OC(=O)C(=O)CBr.CC(C)OC(=O)C1=CN(C(=O)N2CC[N+](C)(C)CC2)CC(C)(C)c2c1[nH]c1ncccc21.CC(C)OC(=O)C1=CNCC(C)(C)c2c1[nH]c1ncccc21.CN1CCNCC1.Cl.N#CCc1c[nH]c2ncccc12.[I-].c1cnc2[nH]ccc2c1.

What is the InChIKey of methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride?

The InChIKey is VXOOTQNHMJALCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34N5O3.C17H21N3O2.C11H15N3.C11H11N3.C9H7N3.C7H6N2.C6H9BrO3.C5H12N2.10CH4.ClH.HI/c1-16(2)32-22(30)18-14-28(23(31)27-10-12-29(5,6)13-11-27)15-24(3,4)19-17-8-7-9-25-21(17)26-20(18)19;1-10(2)22-16(21)12-8-18-9-17(3,4)13-11-6-5-7-19-15(11)20-14(12)13;2*1-11(2,7-12)9-6-14-10-8(9)4-3-5-13-10;10-4-3-7-6-12-9-8(7)2-1-5-11-9;1-2-6-3-5-9-7(6)8-4-1;1-4(2)10-6(9)5(8)3-7;1-7-4-2-6-3-5-7;;;;;;;;;;;;/h7-9,14,16H,10-13,15H2,1-6H3,(H,25,26);5-8,10,18H,9H2,1-4H3,(H,19,20);3-6H,7,12H2,1-2H3,(H,13,14);3-6H,1-2H3,(H,13,14);1-2,5-6H,3H2,(H,11,12);1-5H,(H,8,9);4H,3H2,1-2H3;6H,2-5H2,1H3;10*1H4;2*1H/q+1;;;;;;;;;;;;;;;;;;;/p-1.

What are the key properties of methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride?

methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride has a molecular weight of 2022.75 g/mol, XLogP of 17.26, 11 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methane;1-methylpiperazine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanenitrile;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;1H-pyrrolo[2,3-b]pyridine;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile;iodide;hydrochloride is sourced from PubChem (CID 157494286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).