bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride

C138H190Cl2N14O14 — CID 158687796

About bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride

bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride (PubChem CID 158687796) has the molecular formula C138H190Cl2N14O14 and a molecular weight of 2340.03 g/mol. Its IUPAC name is bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride
• PubChem CID: 158687796
• Molecular Formula: C138H190Cl2N14O14
• Molecular Weight: 2340.03 g/mol
• Exact Mass: 2337.40
• IUPAC Name: bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(CCc2noc3c(COC4CCCCO4)c(C=O)ccc23)CC1.CN(C)Cc1c(/C=C/C2CC2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.CN(C)Cc1c(/C=C/C2CC2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.CN(C)Cc1c(/C=C/C2CC2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.CN(C)Cc1c(/C=C\C2CC2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.Cl.Cl
• InChI: InChI=1S/2C29H37N3O.2C27H39N3O3.C26H36N2O6.2ClH/c2*1-31(2)21-27-25(12-10-22-8-9-22)13-14-26-28(30-33-29(26)27)15-11-23-16-18-32(19-17-23)20-24-6-4-3-5-7-24;2*1-27(2,3)32-26(31)30-16-14-20(15-17-30)9-13-24-22-12-11-21(10-8-19-6-7-19)23(18-29(4)5)25(22)33-28-24;1-26(2,3)33-25(30)28-13-11-18(12-14-28)7-10-22-20-9-8-19(16-29)21(24(20)34-27-22)17-32-23-6-4-5-15-31-23;;/h2*3-7,10,12-14,22-23H,8-9,11,15-21H2,1-2H3;2*8,10-12,19-20H,6-7,9,13-18H2,1-5H3;8-9,16,18,23H,4-7,10-15,17H2,1-3H3;2*1H/b2*12-10+;10-8+;10-8-
• InChIKey: HBPYSXKMVUPNEA-PHLJRMSCSA-N
• XLogP: 30.21
• TPSA: 273.74 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2340.03
LogP ≤ 5	30.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride?

The IUPAC name of bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride (CID 158687796) is bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride.

What is the SMILES notation for bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride?

The canonical SMILES for bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride is CC(C)(C)OC(=O)N1CCC(CCc2noc3c(COC4CCCCO4)c(C=O)ccc23)CC1.CN(C)Cc1c(/C=C/C2CC2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.CN(C)Cc1c(/C=C/C2CC2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.CN(C)Cc1c(/C=C/C2CC2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.CN(C)Cc1c(/C=C\C2CC2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.Cl.Cl.

What is the InChIKey of bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride?

The InChIKey is HBPYSXKMVUPNEA-PHLJRMSCSA-N. The full InChI is InChI=1S/2C29H37N3O.2C27H39N3O3.C26H36N2O6.2ClH/c2*1-31(2)21-27-25(12-10-22-8-9-22)13-14-26-28(30-33-29(26)27)15-11-23-16-18-32(19-17-23)20-24-6-4-3-5-7-24;2*1-27(2,3)32-26(31)30-16-14-20(15-17-30)9-13-24-22-12-11-21(10-8-19-6-7-19)23(18-29(4)5)25(22)33-28-24;1-26(2,3)33-25(30)28-13-11-18(12-14-28)7-10-22-20-9-8-19(16-29)21(24(20)34-27-22)17-32-23-6-4-5-15-31-23;;/h2*3-7,10,12-14,22-23H,8-9,11,15-21H2,1-2H3;2*8,10-12,19-20H,6-7,9,13-18H2,1-5H3;8-9,16,18,23H,4-7,10-15,17H2,1-3H3;2*1H/b2*12-10+;10-8+;10-8-;;;.

What are the key properties of bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride?

bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride has a molecular weight of 2340.03 g/mol, XLogP of 30.21, 39 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 158687796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).