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

C25H34NO5P — CID 118877557

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

[(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 118877557) has the molecular formula C25H34NO5P and a molecular weight of 459.52 g/mol. Its IUPAC name is [(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
• PubChem CID: 118877557
• Molecular Formula: C25H34NO5P
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.22
• IUPAC Name: [(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
• SMILES: COc1cccc(CC[C@@H]2CCc3cc([C@H]4CC[C@@](N)(COP(=O)(O)O)C4)ccc3C2)c1
• InChI: InChI=1S/C25H34NO5P/c1-30-24-4-2-3-18(14-24)5-6-19-7-8-21-15-22(10-9-20(21)13-19)23-11-12-25(26,16-23)17-31-32(27,28)29/h2-4,9-10,14-15,19,23H,5-8,11-13,16-17,26H2,1H3,(H2,27,28,29)/t19-,23+,25+/m1/s1
• InChIKey: OPWNVYPWPMIBGP-VPHKFGTKSA-N
• XLogP: 4.51
• TPSA: 102.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?

The IUPAC name of [(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 118877557) is [(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

What is the SMILES notation for [(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?

The canonical SMILES for [(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is COc1cccc(CC[C@@H]2CCc3cc([C@H]4CC[C@@](N)(COP(=O)(O)O)C4)ccc3C2)c1.

What is the InChIKey of [(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?

The InChIKey is OPWNVYPWPMIBGP-VPHKFGTKSA-N. The full InChI is InChI=1S/C25H34NO5P/c1-30-24-4-2-3-18(14-24)5-6-19-7-8-21-15-22(10-9-20(21)13-19)23-11-12-25(26,16-23)17-31-32(27,28)29/h2-4,9-10,14-15,19,23H,5-8,11-13,16-17,26H2,1H3,(H2,27,28,29)/t19-,23+,25+/m1/s1.

What are the key properties of [(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?

[(1S,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 459.52 g/mol, XLogP of 4.51, 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-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 118877557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).