[(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C22H32NO4P — CID 131953771

IUPAC[(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCCCC/C=C/C1=Cc2ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc2CC1
InChIInChI=1S/C22H32NO4P/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-27-28(24,25)26/h5-6,9-10,13-14,21H,2-4,7-8,11-12,15-16,23H2,1H3,(H2,24,25,26)/b6-5+/t21-,22+/m0/s1
InChIKeyKWRRNBCZIGUXKL-XPBWLIJGSA-N
MW405.48 g/mol
LogP4.84
Rot. Bonds8

About [(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953771) has the molecular formula C22H32NO4P and a molecular weight of 405.48 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953771
Molecular FormulaC22H32NO4P
Molecular Weight405.48 g/mol
Exact Mass405.21
IUPAC Name[(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCCCC/C=C/C1=Cc2ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc2CC1
InChIInChI=1S/C22H32NO4P/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-27-28(24,25)26/h5-6,9-10,13-14,21H,2-4,7-8,11-12,15-16,23H2,1H3,(H2,24,25,26)/b6-5+/t21-,22+/m0/s1
InChIKeyKWRRNBCZIGUXKL-XPBWLIJGSA-N
XLogP4.84
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-1-amino-3-[(6S)-6-[(Z)-hept-2-enoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 138106709
[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate
CID 68942543
[(1S,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 138106694
[(1R,3R)-1-amino-3-(2-hexyl-1-oxo-3,4-dihydroisoquinolin-6-yl)cyclopentyl]methyl dihydrogen phosphate
CID 131953569
[(1R,3S)-1-amino-3-[(6R)-6-(2-methoxyethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953678
[(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 118877557
[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953620
[(1R,3S)-1-amino-3-[(6R)-6-[(3,3,5,5-tetramethylcyclohexyl)oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953633
[(1R,3R)-1-amino-3-[6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 138106724
[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenyl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953626
[(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 138106758
[(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953639

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953771) is [(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is CCCC/C=C/C1=Cc2ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc2CC1.
What is the InChIKey of [(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is KWRRNBCZIGUXKL-XPBWLIJGSA-N. The full InChI is InChI=1S/C22H32NO4P/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-27-28(24,25)26/h5-6,9-10,13-14,21H,2-4,7-8,11-12,15-16,23H2,1H3,(H2,24,25,26)/b6-5+/t21-,22+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 405.48 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[6-[(E)-hex-1-enyl]-7,8-dihydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).