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

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).