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

C20H32BN3O5 — CID 151339451

IUPAC2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(C2CCCc3c[nH]c(=O)cc32)CC1
InChIInChI=1S/C20H32BN3O5/c22-20(19(26)27,8-1-2-9-21(28)29)15-6-10-24(11-7-15)17-5-3-4-14-13-23-18(25)12-16(14)17/h12-13,15,17,28-29H,1-11,22H2,(H,23,25)(H,26,27)
InChIKeyOKDPSTMTBQQLES-UHFFFAOYSA-N
MW405.30 g/mol
LogP0.89
Rot. Bonds8

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

2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid (PubChem CID 151339451) has the molecular formula C20H32BN3O5 and a molecular weight of 405.30 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid
PubChem CID151339451
Molecular FormulaC20H32BN3O5
Molecular Weight405.30 g/mol
Exact Mass405.24
IUPAC Name2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(C2CCCc3c[nH]c(=O)cc32)CC1
InChIInChI=1S/C20H32BN3O5/c22-20(19(26)27,8-1-2-9-21(28)29)15-6-10-24(11-7-15)17-5-3-4-14-13-23-18(25)12-16(14)17/h12-13,15,17,28-29H,1-11,22H2,(H,23,25)(H,26,27)
InChIKeyOKDPSTMTBQQLES-UHFFFAOYSA-N
XLogP0.89
TPSA139.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 50.89
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-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid (CID 151339451) is 2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCN(C2CCCc3c[nH]c(=O)cc32)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid?
The InChIKey is OKDPSTMTBQQLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BN3O5/c22-20(19(26)27,8-1-2-9-21(28)29)15-6-10-24(11-7-15)17-5-3-4-14-13-23-18(25)12-16(14)17/h12-13,15,17,28-29H,1-11,22H2,(H,23,25)(H,26,27).
What are the key properties of 2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid has a molecular weight of 405.30 g/mol, XLogP of 0.89, 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-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 151339451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).