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

C22H32N3O5P — CID 131953615

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCn1cc(COC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)cn1
InChIInChI=1S/C22H32N3O5P/c1-25-12-17(11-24-25)14-29-13-16-2-3-19-9-20(5-4-18(19)8-16)21-6-7-22(23,10-21)15-30-31(26,27)28/h4-5,9,11-12,16,21H,2-3,6-8,10,13-15,23H2,1H3,(H2,26,27,28)/t16-,21+,22-/m1/s1
InChIKeyTXWJKTUCVQIFGS-URZJWIJPSA-N
MW449.49 g/mol
LogP2.82
Rot. Bonds8

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

[(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953615) has the molecular formula C22H32N3O5P and a molecular weight of 449.49 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953615
Molecular FormulaC22H32N3O5P
Molecular Weight449.49 g/mol
Exact Mass449.21
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCn1cc(COC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)cn1
InChIInChI=1S/C22H32N3O5P/c1-25-12-17(11-24-25)14-29-13-16-2-3-19-9-20(5-4-18(19)8-16)21-6-7-22(23,10-21)15-30-31(26,27)28/h4-5,9,11-12,16,21H,2-3,6-8,10,13-15,23H2,1H3,(H2,26,27,28)/t16-,21+,22-/m1/s1
InChIKeyTXWJKTUCVQIFGS-URZJWIJPSA-N
XLogP2.82
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953615) is [(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is Cn1cc(COC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)cn1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is TXWJKTUCVQIFGS-URZJWIJPSA-N. The full InChI is InChI=1S/C22H32N3O5P/c1-25-12-17(11-24-25)14-29-13-16-2-3-19-9-20(5-4-18(19)8-16)21-6-7-22(23,10-21)15-30-31(26,27)28/h4-5,9,11-12,16,21H,2-3,6-8,10,13-15,23H2,1H3,(H2,26,27,28)/t16-,21+,22-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 449.49 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-[(1-methylpyrazol-4-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).