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

C22H36BN3O5 — CID 150087816

IUPAC2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid
SMILESCC1(C)CCC(N2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)c2c[nH]c(=O)cc21
InChIInChI=1S/C22H36BN3O5/c1-21(2)9-5-18(16-14-25-19(27)13-17(16)21)26-11-6-15(7-12-26)22(24,20(28)29)8-3-4-10-23(30)31/h13-15,18,30-31H,3-12,24H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyDSPGCKGPIAWMKI-UHFFFAOYSA-N
MW433.36 g/mol
LogP1.62
Rot. Bonds8

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

2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid (PubChem CID 150087816) has the molecular formula C22H36BN3O5 and a molecular weight of 433.36 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid
PubChem CID150087816
Molecular FormulaC22H36BN3O5
Molecular Weight433.36 g/mol
Exact Mass433.27
IUPAC Name2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid
SMILESCC1(C)CCC(N2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)c2c[nH]c(=O)cc21
InChIInChI=1S/C22H36BN3O5/c1-21(2)9-5-18(16-14-25-19(27)13-17(16)21)26-11-6-15(7-12-26)22(24,20(28)29)8-3-4-10-23(30)31/h13-15,18,30-31H,3-12,24H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyDSPGCKGPIAWMKI-UHFFFAOYSA-N
XLogP1.62
TPSA139.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid (CID 150087816) is 2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid is CC1(C)CCC(N2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)c2c[nH]c(=O)cc21.
What is the InChIKey of 2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid?
The InChIKey is DSPGCKGPIAWMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BN3O5/c1-21(2)9-5-18(16-14-25-19(27)13-17(16)21)26-11-6-15(7-12-26)22(24,20(28)29)8-3-4-10-23(30)31/h13-15,18,30-31H,3-12,24H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid has a molecular weight of 433.36 g/mol, XLogP of 1.62, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[1-(5,5-dimethyl-3-oxo-2,6,7,8-tetrahydroisoquinolin-8-yl)piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 150087816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).