tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine

C126H193BrN16O22 — CID 158477187

About tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine

tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 158477187) has the molecular formula C126H193BrN16O22 and a molecular weight of 2363.92 g/mol. Its IUPAC name is tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 158477187
• Molecular Formula: C126H193BrN16O22
• Molecular Weight: 2363.92 g/mol
• Exact Mass: 2361.37
• IUPAC Name: tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: C.C.C.CC(C)(C)OC(=O)N1CCN(c2cccc3c2CC(C=O)N(C(=O)OC(C)(C)C)C3)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc3c2CC(CN[C@H]2CCCc4cccnc42)N(C(=O)OC(C)(C)C)C3)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)C1Cc2c(Br)cccc2CN1C(=O)OC(C)(C)C.COC(=O)C1Cc2c(cccc2N2CCN(C(=O)OC(C)(C)C)CC2)CN1C(=O)OC(C)(C)C.N[C@H]1CCCc2cccnc21.O=CC1CCCCC1
• InChI: InChI=1S/C33H47N5O4.C25H37N3O6.C24H35N3O5.C16H20BrNO4.C9H18N2O2.C9H12N2.C7H12O.3CH4/c1-32(2,3)41-30(39)37-18-16-36(17-19-37)28-14-8-11-24-22-38(31(40)42-33(4,5)6)25(20-26(24)28)21-35-27-13-7-10-23-12-9-15-34-29(23)27;1-24(2,3)33-22(30)27-13-11-26(12-14-27)19-10-8-9-17-16-28(23(31)34-25(4,5)6)20(15-18(17)19)21(29)32-7;1-23(2,3)31-21(29)26-12-10-25(11-13-26)20-9-7-8-17-15-27(18(16-28)14-19(17)20)22(30)32-24(4,5)6;1-16(2,3)22-15(20)18-9-10-6-5-7-12(17)11(10)8-13(18)14(19)21-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;10-8-5-1-3-7-4-2-6-11-9(7)8;8-6-7-4-2-1-3-5-7;;;/h8-9,11-12,14-15,25,27,35H,7,10,13,16-22H2,1-6H3;8-10,20H,11-16H2,1-7H3;7-9,16,18H,10-15H2,1-6H3;5-7,13H,8-9H2,1-4H3;10H,4-7H2,1-3H3;2,4,6,8H,1,3,5,10H2;6-7H,1-5H2;3*1H4/t25?,27-;;;;;8-;;;;/m0....0..../s1
• InChIKey: HHBRNFVNBQKFJG-ABMFTQPBSA-N
• XLogP: 21.85
• TPSA: 408.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 10
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2363.92
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine (CID 158477187) is tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine is C.C.C.CC(C)(C)OC(=O)N1CCN(c2cccc3c2CC(C=O)N(C(=O)OC(C)(C)C)C3)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc3c2CC(CN[C@H]2CCCc4cccnc42)N(C(=O)OC(C)(C)C)C3)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)C1Cc2c(Br)cccc2CN1C(=O)OC(C)(C)C.COC(=O)C1Cc2c(cccc2N2CCN(C(=O)OC(C)(C)C)CC2)CN1C(=O)OC(C)(C)C.N[C@H]1CCCc2cccnc21.O=CC1CCCCC1.

What is the InChIKey of tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is HHBRNFVNBQKFJG-ABMFTQPBSA-N. The full InChI is InChI=1S/C33H47N5O4.C25H37N3O6.C24H35N3O5.C16H20BrNO4.C9H18N2O2.C9H12N2.C7H12O.3CH4/c1-32(2,3)41-30(39)37-18-16-36(17-19-37)28-14-8-11-24-22-38(31(40)42-33(4,5)6)25(20-26(24)28)21-35-27-13-7-10-23-12-9-15-34-29(23)27;1-24(2,3)33-22(30)27-13-11-26(12-14-27)19-10-8-9-17-16-28(23(31)34-25(4,5)6)20(15-18(17)19)21(29)32-7;1-23(2,3)31-21(29)26-12-10-25(11-13-26)20-9-7-8-17-15-27(18(16-28)14-19(17)20)22(30)32-24(4,5)6;1-16(2,3)22-15(20)18-9-10-6-5-7-12(17)11(10)8-13(18)14(19)21-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;10-8-5-1-3-7-4-2-6-11-9(7)8;8-6-7-4-2-1-3-5-7;;;/h8-9,11-12,14-15,25,27,35H,7,10,13,16-22H2,1-6H3;8-10,20H,11-16H2,1-7H3;7-9,16,18H,10-15H2,1-6H3;5-7,13H,8-9H2,1-4H3;10H,4-7H2,1-3H3;2,4,6,8H,1,3,5,10H2;6-7H,1-5H2;3*1H4/t25?,27-;;;;;8-;;;;/m0....0..../s1.

What are the key properties of tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine?

tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 2363.92 g/mol, XLogP of 21.85, 10 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-formyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 3-O-methyl 5-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-[[[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl piperazine-1-carboxylate;cyclohexanecarbaldehyde;methane;(8S)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 158477187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).