benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride

C104H152BrClN18O8 — CID 160801053

About benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride

benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride (PubChem CID 160801053) has the molecular formula C104H152BrClN18O8 and a molecular weight of 1897.83 g/mol. Its IUPAC name is benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride.

Molecular Properties

• Compound Name: benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride
• PubChem CID: 160801053
• Molecular Formula: C104H152BrClN18O8
• Molecular Weight: 1897.83 g/mol
• Exact Mass: 1895.09
• IUPAC Name: benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(CN(CCN2CCCCC2)C(=O)OCc2ccccc2)C1.Cc1cc2c(Br)ccnc2n1C.Cc1cc2c(N3CCC(CN(CCN4CCCCC4)C(=O)OCc4ccccc4)C3)ccnc2n1C.Cc1cc2c(N3CCC(CNCCN4CCCCC4)C3)ccnc2n1C.Cl.O=C(OCc1ccccc1)N(CCN1CCCCC1)CC1CCNC1
• InChI: InChI=1S/C29H39N5O2.C25H39N3O4.C21H33N5.C20H31N3O2.C9H9BrN2.ClH/c1-23-19-26-27(11-13-30-28(26)31(23)2)33-16-12-25(20-33)21-34(18-17-32-14-7-4-8-15-32)29(35)36-22-24-9-5-3-6-10-24;1-25(2,3)32-24(30)27-15-12-22(18-27)19-28(17-16-26-13-8-5-9-14-26)23(29)31-20-21-10-6-4-7-11-21;1-17-14-19-20(6-8-23-21(19)24(17)2)26-12-7-18(16-26)15-22-9-13-25-10-4-3-5-11-25;24-20(25-17-18-7-3-1-4-8-18)23(16-19-9-10-21-15-19)14-13-22-11-5-2-6-12-22;1-6-5-7-8(10)3-4-11-9(7)12(6)2;/h3,5-6,9-11,13,19,25H,4,7-8,12,14-18,20-22H2,1-2H3;4,6-7,10-11,22H,5,8-9,12-20H2,1-3H3;6,8,14,18,22H,3-5,7,9-13,15-16H2,1-2H3;1,3-4,7-8,19,21H,2,5-6,9-17H2;3-5H,1-2H3;1H
• InChIKey: HNJRDGIEDKFFIN-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 215.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.83
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride?

The IUPAC name of benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride (CID 160801053) is benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride.

What is the SMILES notation for benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride?

The canonical SMILES for benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride is CC(C)(C)OC(=O)N1CCC(CN(CCN2CCCCC2)C(=O)OCc2ccccc2)C1.Cc1cc2c(Br)ccnc2n1C.Cc1cc2c(N3CCC(CN(CCN4CCCCC4)C(=O)OCc4ccccc4)C3)ccnc2n1C.Cc1cc2c(N3CCC(CNCCN4CCCCC4)C3)ccnc2n1C.Cl.O=C(OCc1ccccc1)N(CCN1CCCCC1)CC1CCNC1.

What is the InChIKey of benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride?

The InChIKey is HNJRDGIEDKFFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2.C25H39N3O4.C21H33N5.C20H31N3O2.C9H9BrN2.ClH/c1-23-19-26-27(11-13-30-28(26)31(23)2)33-16-12-25(20-33)21-34(18-17-32-14-7-4-8-15-32)29(35)36-22-24-9-5-3-6-10-24;1-25(2,3)32-24(30)27-15-12-22(18-27)19-28(17-16-26-13-8-5-9-14-26)23(29)31-20-21-10-6-4-7-11-21;1-17-14-19-20(6-8-23-21(19)24(17)2)26-12-7-18(16-26)15-22-9-13-25-10-4-3-5-11-25;24-20(25-17-18-7-3-1-4-8-18)23(16-19-9-10-21-15-19)14-13-22-11-5-2-6-12-22;1-6-5-7-8(10)3-4-11-9(7)12(6)2;/h3,5-6,9-11,13,19,25H,4,7-8,12,14-18,20-22H2,1-2H3;4,6-7,10-11,22H,5,8-9,12-20H2,1-3H3;6,8,14,18,22H,3-5,7,9-13,15-16H2,1-2H3;1,3-4,7-8,19,21H,2,5-6,9-17H2;3-5H,1-2H3;1H.

What are the key properties of benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride?

benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride has a molecular weight of 1897.83 g/mol, XLogP of 17.77, 28 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)carbamate;benzyl N-(2-piperidin-1-ylethyl)-N-(pyrrolidin-3-ylmethyl)carbamate;4-bromo-1,2-dimethylpyrrolo[2,3-b]pyridine;tert-butyl 3-[[phenylmethoxycarbonyl(2-piperidin-1-ylethyl)amino]methyl]pyrrolidine-1-carboxylate;N-[[1-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]methyl]-2-piperidin-1-ylethanamine;hydrochloride is sourced from PubChem (CID 160801053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).