N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde

C78H98F3N9O9 — CID 160563487

About N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde

N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde (PubChem CID 160563487) has the molecular formula C78H98F3N9O9 and a molecular weight of 1362.69 g/mol. Its IUPAC name is N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde.

Molecular Properties

• Compound Name: N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde
• PubChem CID: 160563487
• Molecular Formula: C78H98F3N9O9
• Molecular Weight: 1362.69 g/mol
• Exact Mass: 1361.74
• IUPAC Name: N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-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](CNCc2ccc3cc(F)ccc3n2)C[C@@H]2CCCC[C@@H]21.COc1cc(C(=O)N(Cc2ccc3cc(F)ccc3n2)C[C@@H]2C[C@@H]3CCCC[C@@H]3N2)cc2c1OC(C)(C)O2.O=Cc1ccc2cc(F)ccc2n1
• InChI: InChI=1S/C30H34FN3O4.C24H32FN3O2.C14H26N2O2.C10H6FNO/c1-30(2)37-27-15-20(14-26(36-3)28(27)38-30)29(35)34(17-23-13-18-6-4-5-7-24(18)33-23)16-22-10-8-19-12-21(31)9-11-25(19)32-22;1-24(2,3)30-23(29)28-20(13-17-6-4-5-7-22(17)28)15-26-14-19-10-8-16-12-18(25)9-11-21(16)27-19;1-14(2,3)18-13(17)16-11(9-15)8-10-6-4-5-7-12(10)16;11-8-2-4-10-7(5-8)1-3-9(6-13)12-10/h8-12,14-15,18,23-24,33H,4-7,13,16-17H2,1-3H3;8-12,17,20,22,26H,4-7,13-15H2,1-3H3;10-12H,4-9,15H2,1-3H3;1-6H/t18-,23-,24-;17-,20-,22-;10-,11-,12-;/m000./s1
• InChIKey: QZPSFMBRNMAACW-CSYRZRAPSA-N
• XLogP: 15.18
• TPSA: 212.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.69
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde?

The IUPAC name of N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde (CID 160563487) is N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-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]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde?

The canonical SMILES for N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-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](CNCc2ccc3cc(F)ccc3n2)C[C@@H]2CCCC[C@@H]21.COc1cc(C(=O)N(Cc2ccc3cc(F)ccc3n2)C[C@@H]2C[C@@H]3CCCC[C@@H]3N2)cc2c1OC(C)(C)O2.O=Cc1ccc2cc(F)ccc2n1.

What is the InChIKey of N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde?

The InChIKey is QZPSFMBRNMAACW-CSYRZRAPSA-N. The full InChI is InChI=1S/C30H34FN3O4.C24H32FN3O2.C14H26N2O2.C10H6FNO/c1-30(2)37-27-15-20(14-26(36-3)28(27)38-30)29(35)34(17-23-13-18-6-4-5-7-24(18)33-23)16-22-10-8-19-12-21(31)9-11-25(19)32-22;1-24(2,3)30-23(29)28-20(13-17-6-4-5-7-22(17)28)15-26-14-19-10-8-16-12-18(25)9-11-21(16)27-19;1-14(2,3)18-13(17)16-11(9-15)8-10-6-4-5-7-12(10)16;11-8-2-4-10-7(5-8)1-3-9(6-13)12-10/h8-12,14-15,18,23-24,33H,4-7,13,16-17H2,1-3H3;8-12,17,20,22,26H,4-7,13-15H2,1-3H3;10-12H,4-9,15H2,1-3H3;1-6H/t18-,23-,24-;17-,20-,22-;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]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde?

N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde has a molecular weight of 1362.69 g/mol, XLogP of 15.18, 12 rotatable bonds, 3 hydrogen bond donors, and 15 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]-N-[(6-fluoroquinolin-2-yl)methyl]-7-methoxy-2,2-dimethyl-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-[[(6-fluoroquinolin-2-yl)methylamino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;6-fluoroquinoline-2-carbaldehyde is sourced from PubChem (CID 160563487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).