[1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium

C158H191N16O17+3 — CID 158461685

IUPAC[1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
SMILESC[N+](C)(C/C=C/CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCN1C(=O)c2ccccc2C1=O)Cc1ccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.C[N+](C)(CCN1C(=O)c2ccccc2C1=O)C(CO)CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.O=C(NC(c1ccccc1)c1ccccc1)OC1CCN(CCCCCCCCCCCCN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C50H66N4O4.C39H42N4O4.C36H42N4O4.C33H38N4O5/c55-49(51-47(41-23-13-9-14-24-41)42-25-15-10-16-26-42)57-45-31-37-53(38-32-45)35-21-7-5-3-1-2-4-6-8-22-36-54-39-33-46(34-40-54)58-50(56)52-48(43-27-17-11-18-28-43)44-29-19-12-20-30-44;1-43(2,26-10-23-42-37(44)34-14-6-7-15-35(34)38(42)45)28-30-19-17-29(18-20-30)27-41-24-21-32(22-25-41)47-39(46)40-36-16-9-8-13-33(36)31-11-4-3-5-12-31;1-40(2,27-13-11-23-39-34(41)31-17-6-7-18-32(31)35(39)42)26-12-10-22-38-24-20-29(21-25-38)44-36(43)37-33-19-9-8-16-30(33)28-14-4-3-5-15-28;1-37(2,21-20-36-31(39)28-13-6-7-14-29(28)32(36)40)25(23-38)22-35-18-16-26(17-19-35)42-33(41)34-30-15-9-8-12-27(30)24-10-4-3-5-11-24/h9-20,23-30,45-48H,1-8,21-22,31-40H2,(H,51,55)(H,52,56);3-9,11-20,32H,10,21-28H2,1-2H3;3-10,12,14-19,29H,11,13,20-27H2,1-2H3;3-15,25-26,38H,16-23H2,1-2H3/p+3/b;;12-10+;
InChIKeyWCWIWLAAFSCIBJ-UFEQXHGSSA-Q
MW2586.36 g/mol
LogP27.85
Rot. Bonds54

About [1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium

[1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium (PubChem CID 158461685) has the molecular formula C158H191N16O17+3 and a molecular weight of 2586.36 g/mol. Its IUPAC name is [1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Name[1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
PubChem CID158461685
Molecular FormulaC158H191N16O17+3
Molecular Weight2586.36 g/mol
Exact Mass2584.46
IUPAC Name[1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
SMILESC[N+](C)(C/C=C/CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCN1C(=O)c2ccccc2C1=O)Cc1ccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.C[N+](C)(CCN1C(=O)c2ccccc2C1=O)C(CO)CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.O=C(NC(c1ccccc1)c1ccccc1)OC1CCN(CCCCCCCCCCCCN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)CC1
InChIInChI=1S/C50H66N4O4.C39H42N4O4.C36H42N4O4.C33H38N4O5/c55-49(51-47(41-23-13-9-14-24-41)42-25-15-10-16-26-42)57-45-31-37-53(38-32-45)35-21-7-5-3-1-2-4-6-8-22-36-54-39-33-46(34-40-54)58-50(56)52-48(43-27-17-11-18-28-43)44-29-19-12-20-30-44;1-43(2,26-10-23-42-37(44)34-14-6-7-15-35(34)38(42)45)28-30-19-17-29(18-20-30)27-41-24-21-32(22-25-41)47-39(46)40-36-16-9-8-13-33(36)31-11-4-3-5-12-31;1-40(2,27-13-11-23-39-34(41)31-17-6-7-18-32(31)35(39)42)26-12-10-22-38-24-20-29(21-25-38)44-36(43)37-33-19-9-8-16-30(33)28-14-4-3-5-15-28;1-37(2,21-20-36-31(39)28-13-6-7-14-29(28)32(36)40)25(23-38)22-35-18-16-26(17-19-35)42-33(41)34-30-15-9-8-12-27(30)24-10-4-3-5-11-24/h9-20,23-30,45-48H,1-8,21-22,31-40H2,(H,51,55)(H,52,56);3-9,11-20,32H,10,21-28H2,1-2H3;3-10,12,14-19,29H,11,13,20-27H2,1-2H3;3-15,25-26,38H,16-23H2,1-2H3/p+3/b;;12-10+;
InChIKeyWCWIWLAAFSCIBJ-UFEQXHGSSA-Q
XLogP27.85
TPSA340.22 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds54
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002586.36
LogP ≤ 527.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium?
The IUPAC name of [1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium (CID 158461685) is [1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium.
What is the SMILES notation for [1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium?
The canonical SMILES for [1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium is C[N+](C)(C/C=C/CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCCN1C(=O)c2ccccc2C1=O.C[N+](C)(CCCN1C(=O)c2ccccc2C1=O)Cc1ccc(CN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.C[N+](C)(CCN1C(=O)c2ccccc2C1=O)C(CO)CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.O=C(NC(c1ccccc1)c1ccccc1)OC1CCN(CCCCCCCCCCCCN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of [1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium?
The InChIKey is WCWIWLAAFSCIBJ-UFEQXHGSSA-Q. The full InChI is InChI=1S/C50H66N4O4.C39H42N4O4.C36H42N4O4.C33H38N4O5/c55-49(51-47(41-23-13-9-14-24-41)42-25-15-10-16-26-42)57-45-31-37-53(38-32-45)35-21-7-5-3-1-2-4-6-8-22-36-54-39-33-46(34-40-54)58-50(56)52-48(43-27-17-11-18-28-43)44-29-19-12-20-30-44;1-43(2,26-10-23-42-37(44)34-14-6-7-15-35(34)38(42)45)28-30-19-17-29(18-20-30)27-41-24-21-32(22-25-41)47-39(46)40-36-16-9-8-13-33(36)31-11-4-3-5-12-31;1-40(2,27-13-11-23-39-34(41)31-17-6-7-18-32(31)35(39)42)26-12-10-22-38-24-20-29(21-25-38)44-36(43)37-33-19-9-8-16-30(33)28-14-4-3-5-15-28;1-37(2,21-20-36-31(39)28-13-6-7-14-29(28)32(36)40)25(23-38)22-35-18-16-26(17-19-35)42-33(41)34-30-15-9-8-12-27(30)24-10-4-3-5-11-24/h9-20,23-30,45-48H,1-8,21-22,31-40H2,(H,51,55)(H,52,56);3-9,11-20,32H,10,21-28H2,1-2H3;3-10,12,14-19,29H,11,13,20-27H2,1-2H3;3-15,25-26,38H,16-23H2,1-2H3/p+3/b;;12-10+;.
What are the key properties of [1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium?
[1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium has a molecular weight of 2586.36 g/mol, XLogP of 27.85, 54 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[12-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]dodecyl]piperidin-4-yl] N-benzhydrylcarbamate;4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[(E)-4-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]but-2-enyl]azanium;2-(1,3-dioxoisoindol-2-yl)ethyl-[1-hydroxy-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-dimethylazanium;3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 158461685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).