tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate

C32H46BrN3O7 — CID 159846840

About tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate

tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate (PubChem CID 159846840) has the molecular formula C32H46BrN3O7 and a molecular weight of 664.64 g/mol. Its IUPAC name is tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
• PubChem CID: 159846840
• Molecular Formula: C32H46BrN3O7
• Molecular Weight: 664.64 g/mol
• Exact Mass: 663.25
• IUPAC Name: tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
• SMILES: COc1cc(CN2CCC(CC(=O)OC(C)(C)C)CC2)cc2c(Br)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C32H46BrN3O7/c1-30(2,3)41-25(37)17-20-11-13-35(14-12-20)19-21-15-22-23(33)18-34-27(26(22)24(16-21)40-10)36(28(38)42-31(4,5)6)29(39)43-32(7,8)9/h15-16,18,20H,11-14,17,19H2,1-10H3
• InChIKey: LNNAORMMKZORGU-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 107.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.64
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate?

The IUPAC name of tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate (CID 159846840) is tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate is COc1cc(CN2CCC(CC(=O)OC(C)(C)C)CC2)cc2c(Br)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate?

The InChIKey is LNNAORMMKZORGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46BrN3O7/c1-30(2,3)41-25(37)17-20-11-13-35(14-12-20)19-21-15-22-23(33)18-34-27(26(22)24(16-21)40-10)36(28(38)42-31(4,5)6)29(39)43-32(7,8)9/h15-16,18,20H,11-14,17,19H2,1-10H3.

What are the key properties of tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate?

tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate has a molecular weight of 664.64 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 159846840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).