N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde
C75H98N12O9 — CID 159064690
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde
SMILESCC(C)(C)OC(=O)N1[C@H](CN)C[C@@H]2CCCC[C@@H]21.CC(C)(C)OC(=O)N1[C@H](CNCc2cnc3ccccc3n2)C[C@@H]2CCCC[C@@H]21.COc1cc(C(=O)N(Cc2cnc3ccccc3n2)C[C@@H]2C[C@@H]3CCCC[C@@H]3N2)cc2c1OC(C)(C)O2.O=Cc1cnc2ccccc2n1
InChIInChI=1S/C29H34N4O4.C23H32N4O2.C14H26N2O2.C9H6N2O/c1-29(2)36-26-14-19(13-25(35-3)27(26)37-29)28(34)33(16-20-12-18-8-4-5-9-22(18)31-20)17-21-15-30-23-10-6-7-11-24(23)32-21;1-23(2,3)29-22(28)27-18(12-16-8-4-7-11-21(16)27)15-24-13-17-14-25-19-9-5-6-10-20(19)26-17;1-14(2,3)18-13(17)16-11(9-15)8-10-6-4-5-7-12(10)16;12-6-7-5-10-8-3-1-2-4-9(8)11-7/h6-7,10-11,13-15,18,20,22,31H,4-5,8-9,12,16-17H2,1-3H3;5-6,9-10,14,16,18,21,24H,4,7-8,11-13,15H2,1-3H3;10-12H,4-9,15H2,1-3H3;1-6H/t18-,20-,22-;16-,18-,21-;10-,11-,12-;/m000./s1
InChIKeyJYXFYFYUULSLSP-IENBZFOASA-N
MW1311.68 g/mol
LogP12.95
Rot. Bonds12
About N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde
N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde (PubChem CID 159064690) has the molecular formula C75H98N12O9 and a molecular weight of 1311.68 g/mol. Its IUPAC name is N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde.
Molecular Properties
| Compound Name | N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde |
|---|---|
| PubChem CID | 159064690 |
| Molecular Formula | C75H98N12O9 |
| Molecular Weight | 1311.68 g/mol |
| Exact Mass | 1310.76 |
| IUPAC Name | N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde |
| SMILES | CC(C)(C)OC(=O)N1[C@H](CN)C[C@@H]2CCCC[C@@H]21.CC(C)(C)OC(=O)N1[C@H](CNCc2cnc3ccccc3n2)C[C@@H]2CCCC[C@@H]21.COc1cc(C(=O)N(Cc2cnc3ccccc3n2)C[C@@H]2C[C@@H]3CCCC[C@@H]3N2)cc2c1OC(C)(C)O2.O=Cc1cnc2ccccc2n1 |
| InChI | InChI=1S/C29H34N4O4.C23H32N4O2.C14H26N2O2.C9H6N2O/c1-29(2)36-26-14-19(13-25(35-3)27(26)37-29)28(34)33(16-20-12-18-8-4-5-9-22(18)31-20)17-21-15-30-23-10-6-7-11-24(23)32-21;1-23(2,3)29-22(28)27-18(12-16-8-4-7-11-21(16)27)15-24-13-17-14-25-19-9-5-6-10-20(19)26-17;1-14(2,3)18-13(17)16-11(9-15)8-10-6-4-5-7-12(10)16;12-6-7-5-10-8-3-1-2-4-9(8)11-7/h6-7,10-11,13-15,18,20,22,31H,4-5,8-9,12,16-17H2,1-3H3;5-6,9-10,14,16,18,21,24H,4,7-8,11-13,15H2,1-3H3;10-12H,4-9,15H2,1-3H3;1-6H/t18-,20-,22-;16-,18-,21-;10-,11-,12-;/m000./s1 |
| InChIKey | JYXFYFYUULSLSP-IENBZFOASA-N |
| XLogP | 12.95 |
| TPSA | 251.57 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 96 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1311.68 |
| LogP ≤ 5 | 12.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde?
The IUPAC name of N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde (CID 159064690) is N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde.
What is the SMILES notation for N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde?
The canonical SMILES for N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde is CC(C)(C)OC(=O)N1[C@H](CN)C[C@@H]2CCCC[C@@H]21.CC(C)(C)OC(=O)N1[C@H](CNCc2cnc3ccccc3n2)C[C@@H]2CCCC[C@@H]21.COc1cc(C(=O)N(Cc2cnc3ccccc3n2)C[C@@H]2C[C@@H]3CCCC[C@@H]3N2)cc2c1OC(C)(C)O2.O=Cc1cnc2ccccc2n1.
What is the InChIKey of N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde?
The InChIKey is JYXFYFYUULSLSP-IENBZFOASA-N. The full InChI is InChI=1S/C29H34N4O4.C23H32N4O2.C14H26N2O2.C9H6N2O/c1-29(2)36-26-14-19(13-25(35-3)27(26)37-29)28(34)33(16-20-12-18-8-4-5-9-22(18)31-20)17-21-15-30-23-10-6-7-11-24(23)32-21;1-23(2,3)29-22(28)27-18(12-16-8-4-7-11-21(16)27)15-24-13-17-14-25-19-9-5-6-10-20(19)26-17;1-14(2,3)18-13(17)16-11(9-15)8-10-6-4-5-7-12(10)16;12-6-7-5-10-8-3-1-2-4-9(8)11-7/h6-7,10-11,13-15,18,20,22,31H,4-5,8-9,12,16-17H2,1-3H3;5-6,9-10,14,16,18,21,24H,4,7-8,11-13,15H2,1-3H3;10-12H,4-9,15H2,1-3H3;1-6H/t18-,20-,22-;16-,18-,21-;10-,11-,12-;/m000./s1.
What are the key properties of N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde?
N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde has a molecular weight of 1311.68 g/mol, XLogP of 12.95, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinoxalin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide;tert-butyl (2S,3aS,7aS)-2-(aminomethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-[(quinoxalin-2-ylmethylamino)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;quinoxaline-2-carbaldehyde is sourced from PubChem (CID 159064690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159064690 — identifiers, structure, computed properties (public domain)
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