[1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate

C21H35N2O4P — CID 131953744

IUPAC[1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate
SMILESCCCCCCC1CCc2nc(C3CCC(N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C21H35N2O4P/c1-2-3-4-5-6-16-7-9-19-17(13-16)8-10-20(23-19)18-11-12-21(22,14-18)15-27-28(24,25)26/h8,10,16,18H,2-7,9,11-15,22H2,1H3,(H2,24,25,26)
InChIKeyMNNPLMJXXOIUPQ-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.23
Rot. Bonds9

About [1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate

[1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953744) has the molecular formula C21H35N2O4P and a molecular weight of 410.50 g/mol. Its IUPAC name is [1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953744
Molecular FormulaC21H35N2O4P
Molecular Weight410.50 g/mol
Exact Mass410.23
IUPAC Name[1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate
SMILESCCCCCCC1CCc2nc(C3CCC(N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C21H35N2O4P/c1-2-3-4-5-6-16-7-9-19-17(13-16)8-10-20(23-19)18-11-12-21(22,14-18)15-27-28(24,25)26/h8,10,16,18H,2-7,9,11-15,22H2,1H3,(H2,24,25,26)
InChIKeyMNNPLMJXXOIUPQ-UHFFFAOYSA-N
XLogP4.23
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.23
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 [1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate (CID 131953744) is [1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate is CCCCCCC1CCc2nc(C3CCC(N)(COP(=O)(O)O)C3)ccc2C1.
What is the InChIKey of [1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is MNNPLMJXXOIUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O4P/c1-2-3-4-5-6-16-7-9-19-17(13-16)8-10-20(23-19)18-11-12-21(22,14-18)15-27-28(24,25)26/h8,10,16,18H,2-7,9,11-15,22H2,1H3,(H2,24,25,26).
What are the key properties of [1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate?
[1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 410.50 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(6-hexyl-5,6,7,8-tetrahydroquinolin-2-yl)cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).