[5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid

C23H38BN3O5 — CID 162700291

IUPAC[5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid
SMILESCOC(=O)C(N)(CCCCB(O)O)C1CCN(C2CCC(C)(C)c3cc(=O)[nH]cc32)CC1
InChIInChI=1S/C23H38BN3O5/c1-22(2)10-6-19(17-15-26-20(28)14-18(17)22)27-12-7-16(8-13-27)23(25,21(29)32-3)9-4-5-11-24(30)31/h14-16,19,30-31H,4-13,25H2,1-3H3,(H,26,28)
InChIKeyXSMGQCHOIZOKLL-UHFFFAOYSA-N
MW447.39 g/mol
LogP1.71
Rot. Bonds8

About [5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid

[5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid (PubChem CID 162700291) has the molecular formula C23H38BN3O5 and a molecular weight of 447.39 g/mol. Its IUPAC name is [5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid
PubChem CID162700291
Molecular FormulaC23H38BN3O5
Molecular Weight447.39 g/mol
Exact Mass447.29
IUPAC Name[5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid
SMILESCOC(=O)C(N)(CCCCB(O)O)C1CCN(C2CCC(C)(C)c3cc(=O)[nH]cc32)CC1
InChIInChI=1S/C23H38BN3O5/c1-22(2)10-6-19(17-15-26-20(28)14-18(17)22)27-12-7-16(8-13-27)23(25,21(29)32-3)9-4-5-11-24(30)31/h14-16,19,30-31H,4-13,25H2,1-3H3,(H,26,28)
InChIKeyXSMGQCHOIZOKLL-UHFFFAOYSA-N
XLogP1.71
TPSA128.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid?
The IUPAC name of [5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid (CID 162700291) is [5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid is COC(=O)C(N)(CCCCB(O)O)C1CCN(C2CCC(C)(C)c3cc(=O)[nH]cc32)CC1.
What is the InChIKey of [5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid?
The InChIKey is XSMGQCHOIZOKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38BN3O5/c1-22(2)10-6-19(17-15-26-20(28)14-18(17)22)27-12-7-16(8-13-27)23(25,21(29)32-3)9-4-5-11-24(30)31/h14-16,19,30-31H,4-13,25H2,1-3H3,(H,26,28).
What are the key properties of [5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid?
[5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid has a molecular weight of 447.39 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]-6-methoxy-6-oxohexyl]boronic acid is sourced from PubChem (CID 162700291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).