[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C24H32NO6P — CID 131953620

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOc1ccc(OC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)cc1
InChIInChI=1S/C24H32NO6P/c1-29-22-6-8-23(9-7-22)30-15-17-2-3-19-13-20(5-4-18(19)12-17)21-10-11-24(25,14-21)16-31-32(26,27)28/h4-9,13,17,21H,2-3,10-12,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/m1/s1
InChIKeyXVMRSJJSMMSLRC-QATBIIFWSA-N
MW461.50 g/mol
LogP3.95
Rot. Bonds8

About [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953620) has the molecular formula C24H32NO6P and a molecular weight of 461.50 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953620
Molecular FormulaC24H32NO6P
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOc1ccc(OC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)cc1
InChIInChI=1S/C24H32NO6P/c1-29-22-6-8-23(9-7-22)30-15-17-2-3-19-13-20(5-4-18(19)12-17)21-10-11-24(25,14-21)16-31-32(26,27)28/h4-9,13,17,21H,2-3,10-12,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/m1/s1
InChIKeyXVMRSJJSMMSLRC-QATBIIFWSA-N
XLogP3.95
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953620) is [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is COc1ccc(OC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)cc1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is XVMRSJJSMMSLRC-QATBIIFWSA-N. The full InChI is InChI=1S/C24H32NO6P/c1-29-22-6-8-23(9-7-22)30-15-17-2-3-19-13-20(5-4-18(19)12-17)21-10-11-24(25,14-21)16-31-32(26,27)28/h4-9,13,17,21H,2-3,10-12,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 461.50 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-[(4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).