[1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C102H117N12O12+ — CID 159351177

IUPAC[1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESC=C(CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.COc1ccc(CN(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.C[N+](C)(CCN1C(=O)c2ccccc2C1=O)C(CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(N)=O
InChIInChI=1S/C40H44N4O4.C33H37N5O5.C29H35N3O3/c1-30(28-43-24-20-33(21-25-43)47-39(45)41-37-18-10-8-16-35(37)31-12-4-2-5-13-31)29-44-26-22-34(23-27-44)48-40(46)42-38-19-11-9-17-36(38)32-14-6-3-7-15-32;1-38(2,21-20-37-31(40)26-13-6-7-14-27(26)32(37)41)29(30(34)39)22-36-18-16-24(17-19-36)43-33(42)35-28-15-9-8-12-25(28)23-10-4-3-5-11-23;1-31(22-23-12-14-25(34-2)15-13-23)20-21-32-18-16-26(17-19-32)35-29(33)30-28-11-7-6-10-27(28)24-8-4-3-5-9-24/h2-19,33-34H,1,20-29H2,(H,41,45)(H,42,46);3-15,24,29H,16-22H2,1-2H3,(H2-,34,35,39,42);3-15,26H,16-22H2,1-2H3,(H,30,33)/p+1
InChIKeyLHIPODRGLOESNJ-UHFFFAOYSA-O
MW1703.13 g/mol
LogP17.40
Rot. Bonds29

About [1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 159351177) has the molecular formula C102H117N12O12+ and a molecular weight of 1703.13 g/mol. Its IUPAC name is [1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID159351177
Molecular FormulaC102H117N12O12+
Molecular Weight1703.13 g/mol
Exact Mass1701.89
IUPAC Name[1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESC=C(CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.COc1ccc(CN(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.C[N+](C)(CCN1C(=O)c2ccccc2C1=O)C(CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(N)=O
InChIInChI=1S/C40H44N4O4.C33H37N5O5.C29H35N3O3/c1-30(28-43-24-20-33(21-25-43)47-39(45)41-37-18-10-8-16-35(37)31-12-4-2-5-13-31)29-44-26-22-34(23-27-44)48-40(46)42-38-19-11-9-17-36(38)32-14-6-3-7-15-32;1-38(2,21-20-37-31(40)26-13-6-7-14-27(26)32(37)41)29(30(34)39)22-36-18-16-24(17-19-36)43-33(42)35-28-15-9-8-12-25(28)23-10-4-3-5-11-23;1-31(22-23-12-14-25(34-2)15-13-23)20-21-32-18-16-26(17-19-32)35-29(33)30-28-11-7-6-10-27(28)24-8-4-3-5-9-24/h2-19,33-34H,1,20-29H2,(H,41,45)(H,42,46);3-15,24,29H,16-22H2,1-2H3,(H2-,34,35,39,42);3-15,26H,16-22H2,1-2H3,(H,30,33)/p+1
InChIKeyLHIPODRGLOESNJ-UHFFFAOYSA-O
XLogP17.40
TPSA259.22 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001703.13
LogP ≤ 517.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 159351177) is [1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is C=C(CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.COc1ccc(CN(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.C[N+](C)(CCN1C(=O)c2ccccc2C1=O)C(CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(N)=O.
What is the InChIKey of [1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is LHIPODRGLOESNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H44N4O4.C33H37N5O5.C29H35N3O3/c1-30(28-43-24-20-33(21-25-43)47-39(45)41-37-18-10-8-16-35(37)31-12-4-2-5-13-31)29-44-26-22-34(23-27-44)48-40(46)42-38-19-11-9-17-36(38)32-14-6-3-7-15-32;1-38(2,21-20-37-31(40)26-13-6-7-14-27(26)32(37)41)29(30(34)39)22-36-18-16-24(17-19-36)43-33(42)35-28-15-9-8-12-25(28)23-10-4-3-5-11-23;1-31(22-23-12-14-25(34-2)15-13-23)20-21-32-18-16-26(17-19-32)35-29(33)30-28-11-7-6-10-27(28)24-8-4-3-5-9-24/h2-19,33-34H,1,20-29H2,(H,41,45)(H,42,46);3-15,24,29H,16-22H2,1-2H3,(H2-,34,35,39,42);3-15,26H,16-22H2,1-2H3,(H,30,33)/p+1.
What are the key properties of [1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 1703.13 g/mol, XLogP of 17.40, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-oxo-3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propan-2-yl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium;[1-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;[1-[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 159351177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).