tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine

C64H91BrN10O6 — CID 161244454

About tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine

tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine (PubChem CID 161244454) has the molecular formula C64H91BrN10O6 and a molecular weight of 1176.40 g/mol. Its IUPAC name is tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine.

Molecular Properties

• Compound Name: tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine
• PubChem CID: 161244454
• Molecular Formula: C64H91BrN10O6
• Molecular Weight: 1176.40 g/mol
• Exact Mass: 1174.63
• IUPAC Name: tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine
• SMILES: C1CN(C2COC2)CCN1.CN(C[C@H]1Cc2c(Br)cccc2CN1C(=O)OC(C)(C)C)C1CCCc2cccnc21.CN(C[C@H]1Cc2c(cccc2N2CCN(C3COC3)CC2)CN1C(=O)OC(C)(C)C)C1CCCc2cccnc21
• InChI: InChI=1S/C32H45N5O3.C25H32BrN3O2.C7H14N2O/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;1-25(2,3)31-24(30)29-15-18-9-5-11-21(26)20(18)14-19(29)16-28(4)22-12-6-8-17-10-7-13-27-23(17)22;1-3-9(4-2-8-1)7-5-10-6-7/h6-7,9-11,13,25-26,29H,5,8,12,14-22H2,1-4H3;5,7,9-11,13,19,22H,6,8,12,14-16H2,1-4H3;7-8H,1-6H2/t25-,29?;19-,22?;/m11./s1
• InChIKey: VALFEZQVFHPCSP-ASUKUJEFSA-N
• XLogP: 9.08
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.40
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine?

The IUPAC name of tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine (CID 161244454) is tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine.

What is the SMILES notation for tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine?

The canonical SMILES for tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine is C1CN(C2COC2)CCN1.CN(C[C@H]1Cc2c(Br)cccc2CN1C(=O)OC(C)(C)C)C1CCCc2cccnc21.CN(C[C@H]1Cc2c(cccc2N2CCN(C3COC3)CC2)CN1C(=O)OC(C)(C)C)C1CCCc2cccnc21.

What is the InChIKey of tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine?

The InChIKey is VALFEZQVFHPCSP-ASUKUJEFSA-N. The full InChI is InChI=1S/C32H45N5O3.C25H32BrN3O2.C7H14N2O/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;1-25(2,3)31-24(30)29-15-18-9-5-11-21(26)20(18)14-19(29)16-28(4)22-12-6-8-17-10-7-13-27-23(17)22;1-3-9(4-2-8-1)7-5-10-6-7/h6-7,9-11,13,25-26,29H,5,8,12,14-22H2,1-4H3;5,7,9-11,13,19,22H,6,8,12,14-16H2,1-4H3;7-8H,1-6H2/t25-,29?;19-,22?;/m11./s1.

What are the key properties of tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine?

tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine has a molecular weight of 1176.40 g/mol, XLogP of 9.08, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-5-bromo-3-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;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;1-(oxetan-3-yl)piperazine is sourced from PubChem (CID 161244454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).