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

C61H85Cl2F3N10O6 — CID 158322047

About tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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 158322047) has the molecular formula C61H85Cl2F3N10O6 and a molecular weight of 1182.31 g/mol. Its IUPAC name is tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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: 158322047
• Molecular Formula: C61H85Cl2F3N10O6
• Molecular Weight: 1182.31 g/mol
• Exact Mass: 1180.60
• IUPAC Name: tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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: CN(CC1Cc2c(cccc2N2CCN(C(=O)OC(C)(C)C)CC2)CN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21.CN(CC1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21.ClCCl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H49N5O4.C24H33N5.C2HF3O2.CH2Cl2/c1-33(2,3)42-31(40)38-19-17-37(18-20-38)28-14-9-12-25-22-39(32(41)43-34(4,5)6)26(21-27(25)28)23-36(7)29-15-8-11-24-13-10-16-35-30(24)29;1-28(23-9-2-5-18-7-4-10-26-24(18)23)17-20-15-21-19(16-27-20)6-3-8-22(21)29-13-11-25-12-14-29;3-2(4,5)1(6)7;2-1-3/h9-10,12-14,16,26,29H,8,11,15,17-23H2,1-7H3;3-4,6-8,10,20,23,25,27H,2,5,9,11-17H2,1H3;(H,6,7);1H2/t26?,29-;20?,23-;;/m00../s1
• InChIKey: CBQDTQOLPPAZKP-KBMGZBGKSA-N
• XLogP: 10.38
• TPSA: 159.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.31
LogP ≤ 5	10.38
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 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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 158322047) is tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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 CN(CC1Cc2c(cccc2N2CCN(C(=O)OC(C)(C)C)CC2)CN1C(=O)OC(C)(C)C)[C@H]1CCCc2cccnc21.CN(CC1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21.ClCCl.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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 CBQDTQOLPPAZKP-KBMGZBGKSA-N. The full InChI is InChI=1S/C34H49N5O4.C24H33N5.C2HF3O2.CH2Cl2/c1-33(2,3)42-31(40)38-19-17-37(18-20-38)28-14-9-12-25-22-39(32(41)43-34(4,5)6)26(21-27(25)28)23-36(7)29-15-8-11-24-13-10-16-35-30(24)29;1-28(23-9-2-5-18-7-4-10-26-24(18)23)17-20-15-21-19(16-27-20)6-3-8-22(21)29-13-11-25-12-14-29;3-2(4,5)1(6)7;2-1-3/h9-10,12-14,16,26,29H,8,11,15,17-23H2,1-7H3;3-4,6-8,10,20,23,25,27H,2,5,9,11-17H2,1H3;(H,6,7);1H2/t26?,29-;20?,23-;;/m00../s1.

What are the key properties of tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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 1182.31 g/mol, XLogP of 10.38, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;dichloromethane;(8S)-N-methyl-N-[(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 158322047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).