methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

C27H36BN3O6 — CID 175047070

About methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate

methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (PubChem CID 175047070) has the molecular formula C27H36BN3O6 and a molecular weight of 509.41 g/mol. Its IUPAC name is methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

Molecular Properties

• Compound Name: methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
• PubChem CID: 175047070
• Molecular Formula: C27H36BN3O6
• Molecular Weight: 509.41 g/mol
• Exact Mass: 509.27
• IUPAC Name: methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate
• SMILES: CNOC(=O)c1cccc2c1CN(c1ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n1)CC2
• InChI: InChI=1S/C27H36BN3O6/c1-25(2,3)34-24(33)22-20(28-36-26(4,5)27(6,7)37-28)12-13-21(30-22)31-15-14-17-10-9-11-18(19(17)16-31)23(32)35-29-8/h9-13,29H,14-16H2,1-8H3
• InChIKey: IIQVVYBAVVRKJM-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The IUPAC name of methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate (CID 175047070) is methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate.

What is the SMILES notation for methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The canonical SMILES for methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is CNOC(=O)c1cccc2c1CN(c1ccc(B3OC(C)(C)C(C)(C)O3)c(C(=O)OC(C)(C)C)n1)CC2.

What is the InChIKey of methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

The InChIKey is IIQVVYBAVVRKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BN3O6/c1-25(2,3)34-24(33)22-20(28-36-26(4,5)27(6,7)37-28)12-13-21(30-22)31-15-14-17-10-9-11-18(19(17)16-31)23(32)35-29-8/h9-13,29H,14-16H2,1-8H3.

What are the key properties of methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate?

methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate has a molecular weight of 509.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methylamino 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxylate is sourced from PubChem (CID 175047070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).