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

C63H89Cl2F3N10O6 — CID 161384033

About tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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 161384033) has the molecular formula C63H89Cl2F3N10O6 and a molecular weight of 1210.37 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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: 161384033
• Molecular Formula: C63H89Cl2F3N10O6
• Molecular Weight: 1210.37 g/mol
• Exact Mass: 1208.63
• IUPAC Name: tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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(C(=O)OC(C)(C)C)CC2)CN1C(=O)OC(C)(C)C)C1CCCc2cccnc21.CCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)C1CCCc2cccnc21.ClCCl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H51N5O4.C25H35N5.C2HF3O2.CH2Cl2/c1-8-37(30-16-9-12-25-14-11-17-36-31(25)30)24-27-22-28-26(23-40(27)33(42)44-35(5,6)7)13-10-15-29(28)38-18-20-39(21-19-38)32(41)43-34(2,3)4;1-2-29(24-10-3-6-19-8-5-11-27-25(19)24)18-21-16-22-20(17-28-21)7-4-9-23(22)30-14-12-26-13-15-30;3-2(4,5)1(6)7;2-1-3/h10-11,13-15,17,27,30H,8-9,12,16,18-24H2,1-7H3;4-5,7-9,11,21,24,26,28H,2-3,6,10,12-18H2,1H3;(H,6,7);1H2/t27-,30?;21-,24?;;/m11../s1
• InChIKey: LOKBROFPWCILLR-TZGBGSHLSA-N
• XLogP: 11.16
• TPSA: 159.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.37
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid (CID 161384033) is tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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(C(=O)OC(C)(C)C)CC2)CN1C(=O)OC(C)(C)C)C1CCCc2cccnc21.CCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)C1CCCc2cccnc21.ClCCl.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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 LOKBROFPWCILLR-TZGBGSHLSA-N. The full InChI is InChI=1S/C35H51N5O4.C25H35N5.C2HF3O2.CH2Cl2/c1-8-37(30-16-9-12-25-14-11-17-36-31(25)30)24-27-22-28-26(23-40(27)33(42)44-35(5,6)7)13-10-15-29(28)38-18-20-39(21-19-38)32(41)43-34(2,3)4;1-2-29(24-10-3-6-19-8-5-11-27-25(19)24)18-21-16-22-20(17-28-21)7-4-9-23(22)30-14-12-26-13-15-30;3-2(4,5)1(6)7;2-1-3/h10-11,13-15,17,27,30H,8-9,12,16,18-24H2,1-7H3;4-5,7-9,11,21,24,26,28H,2-3,6,10,12-18H2,1H3;(H,6,7);1H2/t27-,30?;21-,24?;;/m11../s1.

What are the key properties of tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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 1210.37 g/mol, XLogP of 11.16, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;N-ethyl-N-[[(3R)-5-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 161384033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).