2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide

C169H216N26O27S — CID 161426551

IUPAC2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide
SMILESCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.CC(=O)Nc1cccc(OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)c1C1CCCNC1.CCOc1cccc(C(=O)NCCCCCO)c1.CN(CCN)S(=O)(=O)c1ccccc1OCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1cccc(-c2cnc[nH]2)c1)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1cccc(-n2ccnc2)c1)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1cccc(N2CCNCC2)c1)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1nc2ccccc2o1)NC[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C27H36N4O4.C24H32N4O3.C23H32N4O5S.2C23H26N4O3.C21H23N3O4.C14H20N2O2.C14H21NO3/c1-19(32)30-24-9-4-10-25(27(24)21-8-5-12-28-14-21)35-18-26(34)29-15-23(33)17-31-13-11-20-6-2-3-7-22(20)16-31;29-22(17-27-11-8-19-4-1-2-5-20(19)16-27)15-26-24(30)18-31-23-7-3-6-21(14-23)28-12-9-25-10-13-28;1-26(13-11-24)33(30,31)22-9-5-4-8-21(22)32-17-23(29)25-14-20(28)16-27-12-10-18-6-2-3-7-19(18)15-27;28-21(15-26-10-8-18-4-1-2-5-19(18)14-26)13-25-23(29)16-30-22-7-3-6-20(12-22)27-11-9-24-17-27;28-20(14-27-9-8-17-4-1-2-5-19(17)13-27)11-25-23(29)15-30-21-7-3-6-18(10-21)22-12-24-16-26-22;25-17(13-24-10-9-15-5-1-2-6-16(15)12-24)11-22-20(26)14-27-21-23-18-7-3-4-8-19(18)28-21;1-11(17)15-8-14(18)10-16-7-6-12-4-2-3-5-13(12)9-16;1-2-18-13-8-6-7-12(11-13)14(17)15-9-4-3-5-10-16/h2-4,6-7,9-10,21,23,28,33H,5,8,11-18H2,1H3,(H,29,34)(H,30,32);1-7,14,22,25,29H,8-13,15-18H2,(H,26,30);2-9,20,28H,10-17,24H2,1H3,(H,25,29);1-7,9,11-12,17,21,28H,8,10,13-16H2,(H,25,29);1-7,10,12,16,20,28H,8-9,11,13-15H2,(H,24,26)(H,25,29);1-8,17,25H,9-14H2,(H,22,26);2-5,14,18H,6-10H2,1H3,(H,15,17);6-8,11,16H,2-5,9-10H2,1H3,(H,15,17)/t21?,23-;22-;20-;21-;20-;17-;14-;/m1111111./s1
InChIKeyVXKXUUVACIBOIS-ISPWLMRLSA-N
MW3075.81 g/mol
LogP11.26
Rot. Bonds63

About 2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide

2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide (PubChem CID 161426551) has the molecular formula C169H216N26O27S and a molecular weight of 3075.81 g/mol. Its IUPAC name is 2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide.

Molecular Properties

Compound Name2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide
PubChem CID161426551
Molecular FormulaC169H216N26O27S
Molecular Weight3075.81 g/mol
Exact Mass3073.60
IUPAC Name2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide
SMILESCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.CC(=O)Nc1cccc(OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)c1C1CCCNC1.CCOc1cccc(C(=O)NCCCCCO)c1.CN(CCN)S(=O)(=O)c1ccccc1OCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1cccc(-c2cnc[nH]2)c1)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1cccc(-n2ccnc2)c1)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1cccc(N2CCNCC2)c1)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1nc2ccccc2o1)NC[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C27H36N4O4.C24H32N4O3.C23H32N4O5S.2C23H26N4O3.C21H23N3O4.C14H20N2O2.C14H21NO3/c1-19(32)30-24-9-4-10-25(27(24)21-8-5-12-28-14-21)35-18-26(34)29-15-23(33)17-31-13-11-20-6-2-3-7-22(20)16-31;29-22(17-27-11-8-19-4-1-2-5-20(19)16-27)15-26-24(30)18-31-23-7-3-6-21(14-23)28-12-9-25-10-13-28;1-26(13-11-24)33(30,31)22-9-5-4-8-21(22)32-17-23(29)25-14-20(28)16-27-12-10-18-6-2-3-7-19(18)15-27;28-21(15-26-10-8-18-4-1-2-5-19(18)14-26)13-25-23(29)16-30-22-7-3-6-20(12-22)27-11-9-24-17-27;28-20(14-27-9-8-17-4-1-2-5-19(17)13-27)11-25-23(29)15-30-21-7-3-6-18(10-21)22-12-24-16-26-22;25-17(13-24-10-9-15-5-1-2-6-16(15)12-24)11-22-20(26)14-27-21-23-18-7-3-4-8-19(18)28-21;1-11(17)15-8-14(18)10-16-7-6-12-4-2-3-5-13(12)9-16;1-2-18-13-8-6-7-12(11-13)14(17)15-9-4-3-5-10-16/h2-4,6-7,9-10,21,23,28,33H,5,8,11-18H2,1H3,(H,29,34)(H,30,32);1-7,14,22,25,29H,8-13,15-18H2,(H,26,30);2-9,20,28H,10-17,24H2,1H3,(H,25,29);1-7,9,11-12,17,21,28H,8,10,13-16H2,(H,25,29);1-7,10,12,16,20,28H,8-9,11,13-15H2,(H,24,26)(H,25,29);1-8,17,25H,9-14H2,(H,22,26);2-5,14,18H,6-10H2,1H3,(H,15,17);6-8,11,16H,2-5,9-10H2,1H3,(H,15,17)/t21?,23-;22-;20-;21-;20-;17-;14-;/m1111111./s1
InChIKeyVXKXUUVACIBOIS-ISPWLMRLSA-N
XLogP11.26
TPSA674.26 Ų
H-Bond Donors21
H-Bond Acceptors42
Rotatable Bonds63
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003075.81
LogP ≤ 511.26
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide?
The IUPAC name of 2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide (CID 161426551) is 2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide.
What is the SMILES notation for 2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide?
The canonical SMILES for 2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide is CC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.CC(=O)Nc1cccc(OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)c1C1CCCNC1.CCOc1cccc(C(=O)NCCCCCO)c1.CN(CCN)S(=O)(=O)c1ccccc1OCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1cccc(-c2cnc[nH]2)c1)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1cccc(-n2ccnc2)c1)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1cccc(N2CCNCC2)c1)NC[C@@H](O)CN1CCc2ccccc2C1.O=C(COc1nc2ccccc2o1)NC[C@@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide?
The InChIKey is VXKXUUVACIBOIS-ISPWLMRLSA-N. The full InChI is InChI=1S/C27H36N4O4.C24H32N4O3.C23H32N4O5S.2C23H26N4O3.C21H23N3O4.C14H20N2O2.C14H21NO3/c1-19(32)30-24-9-4-10-25(27(24)21-8-5-12-28-14-21)35-18-26(34)29-15-23(33)17-31-13-11-20-6-2-3-7-22(20)16-31;29-22(17-27-11-8-19-4-1-2-5-20(19)16-27)15-26-24(30)18-31-23-7-3-6-21(14-23)28-12-9-25-10-13-28;1-26(13-11-24)33(30,31)22-9-5-4-8-21(22)32-17-23(29)25-14-20(28)16-27-12-10-18-6-2-3-7-19(18)15-27;28-21(15-26-10-8-18-4-1-2-5-19(18)14-26)13-25-23(29)16-30-22-7-3-6-20(12-22)27-11-9-24-17-27;28-20(14-27-9-8-17-4-1-2-5-19(17)13-27)11-25-23(29)15-30-21-7-3-6-18(10-21)22-12-24-16-26-22;25-17(13-24-10-9-15-5-1-2-6-16(15)12-24)11-22-20(26)14-27-21-23-18-7-3-4-8-19(18)28-21;1-11(17)15-8-14(18)10-16-7-6-12-4-2-3-5-13(12)9-16;1-2-18-13-8-6-7-12(11-13)14(17)15-9-4-3-5-10-16/h2-4,6-7,9-10,21,23,28,33H,5,8,11-18H2,1H3,(H,29,34)(H,30,32);1-7,14,22,25,29H,8-13,15-18H2,(H,26,30);2-9,20,28H,10-17,24H2,1H3,(H,25,29);1-7,9,11-12,17,21,28H,8,10,13-16H2,(H,25,29);1-7,10,12,16,20,28H,8-9,11,13-15H2,(H,24,26)(H,25,29);1-8,17,25H,9-14H2,(H,22,26);2-5,14,18H,6-10H2,1H3,(H,15,17);6-8,11,16H,2-5,9-10H2,1H3,(H,15,17)/t21?,23-;22-;20-;21-;20-;17-;14-;/m1111111./s1.
What are the key properties of 2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide?
2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide has a molecular weight of 3075.81 g/mol, XLogP of 11.26, 63 rotatable bonds, 21 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-2-piperidin-3-ylphenoxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-[2-[2-aminoethyl(methyl)sulfamoyl]phenoxy]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;2-(1,3-benzoxazol-2-yloxy)-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-imidazol-1-ylphenoxy)acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-5-yl)phenoxy]acetamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(3-piperazin-1-ylphenoxy)acetamide;3-ethoxy-N-(5-hydroxypentyl)benzamide is sourced from PubChem (CID 161426551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).