tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid

C63H87Cl2F3N10O6 — CID 161440103

About tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid

tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid (PubChem CID 161440103) has the molecular formula C63H87Cl2F3N10O6 and a molecular weight of 1208.35 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 161440103
• Molecular Formula: C63H87Cl2F3N10O6
• Molecular Weight: 1208.35 g/mol
• Exact Mass: 1206.61
• IUPAC Name: tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid
• SMILES: CCN(C[C@H]1Cc2c(cccc2N2CCN(C3COC3)CC2)CN1)C1CCCc2cccnc21.CN(C[C@H]1Cc2c(cccc2N2CCN(C3COC3)CC2)CN1C(=O)OC(C)(C)C)C1CCCc2cccnc21.ClCCl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H45N5O3.C28H39N5O.C2HF3O2.CH2Cl2/c1-32(2,3)40-31(38)37-19-24-9-6-11-28(36-16-14-35(15-17-36)26-21-39-22-26)27(24)18-25(37)20-34(4)29-12-5-8-23-10-7-13-33-30(23)29;1-2-31(27-10-3-6-21-8-5-11-29-28(21)27)18-23-16-25-22(17-30-23)7-4-9-26(25)33-14-12-32(13-15-33)24-19-34-20-24;3-2(4,5)1(6)7;2-1-3/h6-7,9-11,13,25-26,29H,5,8,12,14-22H2,1-4H3;4-5,7-9,11,23-24,27,30H,2-3,6,10,12-20H2,1H3;(H,6,7);1H2/t25-,29?;23-,27?;;/m11../s1
• InChIKey: SBFDLBHYCFGXBM-MORMOGIASA-N
• XLogP: 9.34
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.35
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid (CID 161440103) is tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid is CCN(C[C@H]1Cc2c(cccc2N2CCN(C3COC3)CC2)CN1)C1CCCc2cccnc21.CN(C[C@H]1Cc2c(cccc2N2CCN(C3COC3)CC2)CN1C(=O)OC(C)(C)C)C1CCCc2cccnc21.ClCCl.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid?

The InChIKey is SBFDLBHYCFGXBM-MORMOGIASA-N. The full InChI is InChI=1S/C32H45N5O3.C28H39N5O.C2HF3O2.CH2Cl2/c1-32(2,3)40-31(38)37-19-24-9-6-11-28(36-16-14-35(15-17-36)26-21-39-22-26)27(24)18-25(37)20-34(4)29-12-5-8-23-10-7-13-33-30(23)29;1-2-31(27-10-3-6-21-8-5-11-29-28(21)27)18-23-16-25-22(17-30-23)7-4-9-26(25)33-14-12-32(13-15-33)24-19-34-20-24;3-2(4,5)1(6)7;2-1-3/h6-7,9-11,13,25-26,29H,5,8,12,14-22H2,1-4H3;4-5,7-9,11,23-24,27,30H,2-3,6,10,12-20H2,1H3;(H,6,7);1H2/t25-,29?;23-,27?;;/m11../s1.

What are the key properties of tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid?

tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1208.35 g/mol, XLogP of 9.34, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161440103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).