1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate

C174H228N10O28 — CID 161206519

IUPAC1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate
SMILESC=C1C=Cc2cc(C3CCN(C(=O)OC4C5CC6CC(C5)CC4C6)C3)ccc2N1C.CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1.CCOC(=O)C1(Cc2ccccc2OC)CCCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1.COC(=O)COCC1(c2ccccc2)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)CC1.NC(=O)C12CC3CC(C1)C(OC(=O)N1CCCC1c1ccccn1)C(C3)C2.O=C(O)COCC1(c2ccccc2)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)CC1.O=C(O)c1ccc(C2CCCN(C(=O)OC3C4CC5CC(C4)CC3C5)C2)cc1
InChIInChI=1S/C27H37NO5.C26H32N2O2.C26H35NO5.C26H35NO4.C25H33NO5.C23H29NO4.C21H27N3O3/c1-3-32-25(29)27(16-20-7-4-5-8-23(20)31-2)9-6-10-28(17-27)26(30)33-24-21-12-18-11-19(14-21)15-22(24)13-18;1-16-3-4-20-14-19(5-6-24(20)27(16)2)21-7-8-28(15-21)26(29)30-25-22-10-17-9-18(12-22)13-23(25)11-17;1-30-23(28)16-31-17-26(22-5-3-2-4-6-22)7-9-27(10-8-26)25(29)32-24-20-12-18-11-19(14-20)15-21(24)13-18;1-2-30-24(28)26(16-18-7-4-3-5-8-18)9-6-10-27(17-26)25(29)31-23-21-12-19-11-20(14-21)15-22(23)13-19;27-22(28)15-30-16-25(21-4-2-1-3-5-21)6-8-26(9-7-25)24(29)31-23-19-11-17-10-18(13-19)14-20(23)12-17;25-22(26)17-5-3-16(4-6-17)18-2-1-7-24(13-18)23(27)28-21-19-9-14-8-15(11-19)12-20(21)10-14;22-19(25)21-10-13-8-14(11-21)18(15(9-13)12-21)27-20(26)24-7-3-5-17(24)16-4-1-2-6-23-16/h4-5,7-8,18-19,21-22,24H,3,6,9-17H2,1-2H3;3-6,14,17-18,21-23,25H,1,7-13,15H2,2H3;2-6,18-21,24H,7-17H2,1H3;3-5,7-8,19-23H,2,6,9-17H2,1H3;1-5,17-20,23H,6-16H2,(H,27,28);3-6,14-15,18-21H,1-2,7-13H2,(H,25,26);1-2,4,6,13-15,17-18H,3,5,7-12H2,(H2,22,25)
InChIKeyUVRAYYLCTAGARO-UHFFFAOYSA-N
MW2907.78 g/mol
LogP30.91
Rot. Bonds31

About 1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate

1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate (PubChem CID 161206519) has the molecular formula C174H228N10O28 and a molecular weight of 2907.78 g/mol. Its IUPAC name is 1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate
PubChem CID161206519
Molecular FormulaC174H228N10O28
Molecular Weight2907.78 g/mol
Exact Mass2905.67
IUPAC Name1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate
SMILESC=C1C=Cc2cc(C3CCN(C(=O)OC4C5CC6CC(C5)CC4C6)C3)ccc2N1C.CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1.CCOC(=O)C1(Cc2ccccc2OC)CCCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1.COC(=O)COCC1(c2ccccc2)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)CC1.NC(=O)C12CC3CC(C1)C(OC(=O)N1CCCC1c1ccccn1)C(C3)C2.O=C(O)COCC1(c2ccccc2)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)CC1.O=C(O)c1ccc(C2CCCN(C(=O)OC3C4CC5CC(C4)CC3C5)C2)cc1
InChIInChI=1S/C27H37NO5.C26H32N2O2.C26H35NO5.C26H35NO4.C25H33NO5.C23H29NO4.C21H27N3O3/c1-3-32-25(29)27(16-20-7-4-5-8-23(20)31-2)9-6-10-28(17-27)26(30)33-24-21-12-18-11-19(14-21)15-22(24)13-18;1-16-3-4-20-14-19(5-6-24(20)27(16)2)21-7-8-28(15-21)26(29)30-25-22-10-17-9-18(12-22)13-23(25)11-17;1-30-23(28)16-31-17-26(22-5-3-2-4-6-22)7-9-27(10-8-26)25(29)32-24-20-12-18-11-19(14-20)15-21(24)13-18;1-2-30-24(28)26(16-18-7-4-3-5-8-18)9-6-10-27(17-26)25(29)31-23-21-12-19-11-20(14-21)15-22(23)13-19;27-22(28)15-30-16-25(21-4-2-1-3-5-21)6-8-26(9-7-25)24(29)31-23-19-11-17-10-18(13-19)14-20(23)12-17;25-22(26)17-5-3-16(4-6-17)18-2-1-7-24(13-18)23(27)28-21-19-9-14-8-15(11-19)12-20(21)10-14;22-19(25)21-10-13-8-14(11-21)18(15(9-13)12-21)27-20(26)24-7-3-5-17(24)16-4-1-2-6-23-16/h4-5,7-8,18-19,21-22,24H,3,6,9-17H2,1-2H3;3-6,14,17-18,21-23,25H,1,7-13,15H2,2H3;2-6,18-21,24H,7-17H2,1H3;3-5,7-8,19-23H,2,6,9-17H2,1H3;1-5,17-20,23H,6-16H2,(H,27,28);3-6,14-15,18-21H,1-2,7-13H2,(H,25,26);1-2,4,6,13-15,17-18H,3,5,7-12H2,(H2,22,25)
InChIKeyUVRAYYLCTAGARO-UHFFFAOYSA-N
XLogP30.91
TPSA447.19 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002907.78
LogP ≤ 530.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of 1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate (CID 161206519) is 1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for 1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for 1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate is C=C1C=Cc2cc(C3CCN(C(=O)OC4C5CC6CC(C5)CC4C6)C3)ccc2N1C.CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1.CCOC(=O)C1(Cc2ccccc2OC)CCCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1.COC(=O)COCC1(c2ccccc2)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)CC1.NC(=O)C12CC3CC(C1)C(OC(=O)N1CCCC1c1ccccn1)C(C3)C2.O=C(O)COCC1(c2ccccc2)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)CC1.O=C(O)c1ccc(C2CCCN(C(=O)OC3C4CC5CC(C4)CC3C5)C2)cc1.
What is the InChIKey of 1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate?
The InChIKey is UVRAYYLCTAGARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5.C26H32N2O2.C26H35NO5.C26H35NO4.C25H33NO5.C23H29NO4.C21H27N3O3/c1-3-32-25(29)27(16-20-7-4-5-8-23(20)31-2)9-6-10-28(17-27)26(30)33-24-21-12-18-11-19(14-21)15-22(24)13-18;1-16-3-4-20-14-19(5-6-24(20)27(16)2)21-7-8-28(15-21)26(29)30-25-22-10-17-9-18(12-22)13-23(25)11-17;1-30-23(28)16-31-17-26(22-5-3-2-4-6-22)7-9-27(10-8-26)25(29)32-24-20-12-18-11-19(14-20)15-21(24)13-18;1-2-30-24(28)26(16-18-7-4-3-5-8-18)9-6-10-27(17-26)25(29)31-23-21-12-19-11-20(14-21)15-22(23)13-19;27-22(28)15-30-16-25(21-4-2-1-3-5-21)6-8-26(9-7-25)24(29)31-23-19-11-17-10-18(13-19)14-20(23)12-17;25-22(26)17-5-3-16(4-6-17)18-2-1-7-24(13-18)23(27)28-21-19-9-14-8-15(11-19)12-20(21)10-14;22-19(25)21-10-13-8-14(11-21)18(15(9-13)12-21)27-20(26)24-7-3-5-17(24)16-4-1-2-6-23-16/h4-5,7-8,18-19,21-22,24H,3,6,9-17H2,1-2H3;3-6,14,17-18,21-23,25H,1,7-13,15H2,2H3;2-6,18-21,24H,7-17H2,1H3;3-5,7-8,19-23H,2,6,9-17H2,1H3;1-5,17-20,23H,6-16H2,(H,27,28);3-6,14-15,18-21H,1-2,7-13H2,(H,25,26);1-2,4,6,13-15,17-18H,3,5,7-12H2,(H2,22,25).
What are the key properties of 1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate?
1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate has a molecular weight of 2907.78 g/mol, XLogP of 30.91, 31 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-adamantyl) 3-O-ethyl 3-benzylpiperidine-1,3-dicarboxylate;1-O-(2-adamantyl) 3-O-ethyl 3-[(2-methoxyphenyl)methyl]piperidine-1,3-dicarboxylate;2-adamantyl 4-[(2-methoxy-2-oxoethoxy)methyl]-4-phenylpiperidine-1-carboxylate;2-adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate;2-[[1-(2-adamantyloxycarbonyl)-4-phenylpiperidin-4-yl]methoxy]acetic acid;4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid;(5-carbamoyl-2-adamantyl) 2-pyridin-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 161206519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).