[1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate

C21H33N2O5P — CID 138106696

IUPAC[1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate
SMILESCCCCCCN1CCc2cc(C3CCC(N)(COP(=O)(O)O)C3)ccc2C1=O
InChIInChI=1S/C21H33N2O5P/c1-2-3-4-5-11-23-12-9-17-13-16(6-7-19(17)20(23)24)18-8-10-21(22,14-18)15-28-29(25,26)27/h6-7,13,18H,2-5,8-12,14-15,22H2,1H3,(H2,25,26,27)
InChIKeyKYGVOWHDVOYFQK-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.34
Rot. Bonds9

About [1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate

[1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate (PubChem CID 138106696) has the molecular formula C21H33N2O5P and a molecular weight of 424.48 g/mol. Its IUPAC name is [1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate
PubChem CID138106696
Molecular FormulaC21H33N2O5P
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Name[1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate
SMILESCCCCCCN1CCc2cc(C3CCC(N)(COP(=O)(O)O)C3)ccc2C1=O
InChIInChI=1S/C21H33N2O5P/c1-2-3-4-5-11-23-12-9-17-13-16(6-7-19(17)20(23)24)18-8-10-21(22,14-18)15-28-29(25,26)27/h6-7,13,18H,2-5,8-12,14-15,22H2,1H3,(H2,25,26,27)
InChIKeyKYGVOWHDVOYFQK-UHFFFAOYSA-N
XLogP3.34
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate (CID 138106696) is [1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate is CCCCCCN1CCc2cc(C3CCC(N)(COP(=O)(O)O)C3)ccc2C1=O.
What is the InChIKey of [1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is KYGVOWHDVOYFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2O5P/c1-2-3-4-5-11-23-12-9-17-13-16(6-7-19(17)20(23)24)18-8-10-21(22,14-18)15-28-29(25,26)27/h6-7,13,18H,2-5,8-12,14-15,22H2,1H3,(H2,25,26,27).
What are the key properties of [1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate?
[1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 424.48 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 138106696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).