[(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C25H33FNO5P — CID 131953739

IUPAC[(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOc1cccc(F)c1CC[C@H]1CCc2cc([C@@H]3CC[C@@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C25H33FNO5P/c1-31-24-4-2-3-23(26)22(24)10-6-17-5-7-19-14-20(9-8-18(19)13-17)21-11-12-25(27,15-21)16-32-33(28,29)30/h2-4,8-9,14,17,21H,5-7,10-13,15-16,27H2,1H3,(H2,28,29,30)/t17-,21-,25+/m1/s1
InChIKeyAAQPHAKRTFSDKT-ZIYZLLSTSA-N
MW477.51 g/mol
LogP4.65
Rot. Bonds8

About [(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953739) has the molecular formula C25H33FNO5P and a molecular weight of 477.51 g/mol. Its IUPAC name is [(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953739
Molecular FormulaC25H33FNO5P
Molecular Weight477.51 g/mol
Exact Mass477.21
IUPAC Name[(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOc1cccc(F)c1CC[C@H]1CCc2cc([C@@H]3CC[C@@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C25H33FNO5P/c1-31-24-4-2-3-23(26)22(24)10-6-17-5-7-19-14-20(9-8-18(19)13-17)21-11-12-25(27,15-21)16-32-33(28,29)30/h2-4,8-9,14,17,21H,5-7,10-13,15-16,27H2,1H3,(H2,28,29,30)/t17-,21-,25+/m1/s1
InChIKeyAAQPHAKRTFSDKT-ZIYZLLSTSA-N
XLogP4.65
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Udifitimod
CID 118877516
7D9Ome8bvv
CID 118877433
[(1R,3S)-1-amino-3-[(6S)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 118877404
[(1R,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 118877555
[(1R,3S)-1-amino-3-[(6R)-6-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 118877565
[(1R,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 118877582
[(1R,3S)-1-amino-3-[(6R)-6-[(2-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953619
[(1R,3S)-1-amino-3-[(6R)-6-[(2-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953666
[(1R,3S)-1-amino-3-[(6R)-6-[(3-methoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 131953667
[(1R,3S)-1-amino-3-[(6S)-6-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 162643226
[(1R,3S)-1-amino-3-[6-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 162665086
[(1R,3S)-1-amino-3-[6-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 162667046

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953739) is [(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is COc1cccc(F)c1CC[C@H]1CCc2cc([C@@H]3CC[C@@](N)(COP(=O)(O)O)C3)ccc2C1.
What is the InChIKey of [(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is AAQPHAKRTFSDKT-ZIYZLLSTSA-N. The full InChI is InChI=1S/C25H33FNO5P/c1-31-24-4-2-3-23(26)22(24)10-6-17-5-7-19-14-20(9-8-18(19)13-17)21-11-12-25(27,15-21)16-32-33(28,29)30/h2-4,8-9,14,17,21H,5-7,10-13,15-16,27H2,1H3,(H2,28,29,30)/t17-,21-,25+/m1/s1.
What are the key properties of [(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 477.51 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-amino-3-[(6R)-6-[2-(2-fluoro-6-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).