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

C90H116BrClIN21O8 — CID 158672636

IUPAC1-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
SMILESCC(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
InChIInChI=1S/C24H34N5O3.C17H21N3O2.C11H15N3.C11H11N3.C9H7N3.C7H6N2.C6H9BrO3.C5H12N2.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;2*1H/q+1;;;;;;;;;/p-1
InChIKeyAPCWWXXHFDYJJW-UHFFFAOYSA-M
MW1862.32 g/mol
LogP10.90
Rot. Bonds11

About 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

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 158672636) has the molecular formula C90H116BrClIN21O8 and a molecular weight of 1862.32 g/mol. Its IUPAC name is 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 Name1-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 CID158672636
Molecular FormulaC90H116BrClIN21O8
Molecular Weight1862.32 g/mol
Exact Mass1859.72
IUPAC Name1-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
SMILESCC(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
InChIInChI=1S/C24H34N5O3.C17H21N3O2.C11H15N3.C11H11N3.C9H7N3.C7H6N2.C6H9BrO3.C5H12N2.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;2*1H/q+1;;;;;;;;;/p-1
InChIKeyAPCWWXXHFDYJJW-UHFFFAOYSA-M
XLogP10.90
TPSA392.50 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001862.32
LogP ≤ 510.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 158672636) is 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 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 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 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 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 APCWWXXHFDYJJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34N5O3.C17H21N3O2.C11H15N3.C11H11N3.C9H7N3.C7H6N2.C6H9BrO3.C5H12N2.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;2*1H/q+1;;;;;;;;;/p-1.
What are the key properties of 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?
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 1862.32 g/mol, XLogP of 10.90, 11 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 158672636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).