1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
C89H138N14O14 — CID 162259695
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.CC1(C)CCCN(CC(=O)[C@@H]2C[C@H]3C[C@H]3N2)C1.CC1(C)CCCN(CC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)C1.CC1(C)CCCN(N)C1.Cc1ccc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)CC3CCCC(C)(C)C3)c2c1.Cc1ccc2c(C(N)=O)nn(CC(=O)O)c2c1
InChIInChI=1S/C26H34N4O3.C19H32N2O3.C14H24N2O.C11H11N3O3.C11H17NO4.C7H16N2.CH4/c1-15-6-7-18-20(9-15)29(28-24(18)25(27)33)14-23(32)30-19-11-17(19)12-21(30)22(31)10-16-5-4-8-26(2,3)13-16;1-18(2,3)24-17(23)21-14-9-13(14)10-15(21)16(22)11-20-8-6-7-19(4,5)12-20;1-14(2)4-3-5-16(9-14)8-13(17)12-7-10-6-11(10)15-12;1-6-2-3-7-8(4-6)14(5-9(15)16)13-10(7)11(12)17;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-7(2)4-3-5-9(8)6-7;/h6-7,9,16-17,19,21H,4-5,8,10-14H2,1-3H3,(H2,27,33);13-15H,6-12H2,1-5H3;10-12,15H,3-9H2,1-2H3;2-4H,5H2,1H3,(H2,12,17)(H,15,16);6-8H,4-5H2,1-3H3,(H,13,14);3-6,8H2,1-2H3;1H4/t16?,17-,19-,21+;13-,14-,15+;10-,11-,12+;;6-,7-,8+;;/m111.1../s1
InChIKeyZZBLSFWRELGLHD-HYXVEBNJSA-N
MW1628.17 g/mol
LogP11.73
Rot. Bonds16
About 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 162259695) has the molecular formula C89H138N14O14 and a molecular weight of 1628.17 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
Molecular Properties
| Compound Name | 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid |
|---|---|
| PubChem CID | 162259695 |
| Molecular Formula | C89H138N14O14 |
| Molecular Weight | 1628.17 g/mol |
| Exact Mass | 1627.05 |
| IUPAC Name | 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid |
| SMILES | C.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.CC1(C)CCCN(CC(=O)[C@@H]2C[C@H]3C[C@H]3N2)C1.CC1(C)CCCN(CC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)C1.CC1(C)CCCN(N)C1.Cc1ccc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)CC3CCCC(C)(C)C3)c2c1.Cc1ccc2c(C(N)=O)nn(CC(=O)O)c2c1 |
| InChI | InChI=1S/C26H34N4O3.C19H32N2O3.C14H24N2O.C11H11N3O3.C11H17NO4.C7H16N2.CH4/c1-15-6-7-18-20(9-15)29(28-24(18)25(27)33)14-23(32)30-19-11-17(19)12-21(30)22(31)10-16-5-4-8-26(2,3)13-16;1-18(2,3)24-17(23)21-14-9-13(14)10-15(21)16(22)11-20-8-6-7-19(4,5)12-20;1-14(2)4-3-5-16(9-14)8-13(17)12-7-10-6-11(10)15-12;1-6-2-3-7-8(4-6)14(5-9(15)16)13-10(7)11(12)17;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-7(2)4-3-5-9(8)6-7;/h6-7,9,16-17,19,21H,4-5,8,10-14H2,1-3H3,(H2,27,33);13-15H,6-12H2,1-5H3;10-12,15H,3-9H2,1-2H3;2-4H,5H2,1H3,(H2,12,17)(H,15,16);6-8H,4-5H2,1-3H3,(H,13,14);3-6,8H2,1-2H3;1H4/t16?,17-,19-,21+;13-,14-,15+;10-,11-,12+;;6-,7-,8+;;/m111.1../s1 |
| InChIKey | ZZBLSFWRELGLHD-HYXVEBNJSA-N |
| XLogP | 11.73 |
| TPSA | 374.79 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 117 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1628.17 |
| LogP ≤ 5 | 11.73 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 162259695) is 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is C.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.CC1(C)CCCN(CC(=O)[C@@H]2C[C@H]3C[C@H]3N2)C1.CC1(C)CCCN(CC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)OC(C)(C)C)C1.CC1(C)CCCN(N)C1.Cc1ccc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)CC3CCCC(C)(C)C3)c2c1.Cc1ccc2c(C(N)=O)nn(CC(=O)O)c2c1.
What is the InChIKey of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is ZZBLSFWRELGLHD-HYXVEBNJSA-N. The full InChI is InChI=1S/C26H34N4O3.C19H32N2O3.C14H24N2O.C11H11N3O3.C11H17NO4.C7H16N2.CH4/c1-15-6-7-18-20(9-15)29(28-24(18)25(27)33)14-23(32)30-19-11-17(19)12-21(30)22(31)10-16-5-4-8-26(2,3)13-16;1-18(2,3)24-17(23)21-14-9-13(14)10-15(21)16(22)11-20-8-6-7-19(4,5)12-20;1-14(2)4-3-5-16(9-14)8-13(17)12-7-10-6-11(10)15-12;1-6-2-3-7-8(4-6)14(5-9(15)16)13-10(7)11(12)17;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-7(2)4-3-5-9(8)6-7;/h6-7,9,16-17,19,21H,4-5,8,10-14H2,1-3H3,(H2,27,33);13-15H,6-12H2,1-5H3;10-12,15H,3-9H2,1-2H3;2-4H,5H2,1H3,(H2,12,17)(H,15,16);6-8H,4-5H2,1-3H3,(H,13,14);3-6,8H2,1-2H3;1H4/t16?,17-,19-,21+;13-,14-,15+;10-,11-,12+;;6-,7-,8+;;/m111.1../s1.
What are the key properties of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 1628.17 g/mol, XLogP of 11.73, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanone;tert-butyl (1R,3S,5R)-3-[2-(3,3-dimethylpiperidin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoyl-6-methylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-(3,3-dimethylcyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6-methylindazole-3-carboxamide;3,3-dimethylpiperidin-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 162259695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162259695 — identifiers, structure, computed properties (public domain)
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