[(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate

C21H33N2O5P — CID 138106768

IUPAC[(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate
SMILESCCCCCC(=O)N1CCc2cc([C@H]3CC[C@@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C21H33N2O5P/c1-2-3-4-5-20(24)23-11-9-17-12-16(6-7-19(17)14-23)18-8-10-21(22,13-18)15-28-29(25,26)27/h6-7,12,18H,2-5,8-11,13-15,22H2,1H3,(H2,25,26,27)/t18-,21-/m0/s1
InChIKeyXRMSXTDHJHBWDD-RXVVDRJESA-N
MW424.48 g/mol
LogP3.23
Rot. Bonds8

About [(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate

[(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate (PubChem CID 138106768) has the molecular formula C21H33N2O5P and a molecular weight of 424.48 g/mol. Its IUPAC name is [(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate
PubChem CID138106768
Molecular FormulaC21H33N2O5P
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Name[(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate
SMILESCCCCCC(=O)N1CCc2cc([C@H]3CC[C@@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C21H33N2O5P/c1-2-3-4-5-20(24)23-11-9-17-12-16(6-7-19(17)14-23)18-8-10-21(22,13-18)15-28-29(25,26)27/h6-7,12,18H,2-5,8-11,13-15,22H2,1H3,(H2,25,26,27)/t18-,21-/m0/s1
InChIKeyXRMSXTDHJHBWDD-RXVVDRJESA-N
XLogP3.23
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.23
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 [(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate (CID 138106768) is [(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate is CCCCCC(=O)N1CCc2cc([C@H]3CC[C@@](N)(COP(=O)(O)O)C3)ccc2C1.
What is the InChIKey of [(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is XRMSXTDHJHBWDD-RXVVDRJESA-N. The full InChI is InChI=1S/C21H33N2O5P/c1-2-3-4-5-20(24)23-11-9-17-12-16(6-7-19(17)14-23)18-8-10-21(22,13-18)15-28-29(25,26)27/h6-7,12,18H,2-5,8-11,13-15,22H2,1H3,(H2,25,26,27)/t18-,21-/m0/s1.
What are the key properties of [(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate?
[(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 424.48 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-1-amino-3-(2-hexanoyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 138106768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).