[1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate

C27H22N4O5 — CID 155927580

IUPAC[1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate
SMILESCOC(=O)[C@@H](Cc1ccccc1)n1cc(COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nn1
InChIInChI=1S/C27H22N4O5/c1-35-27(34)23(14-17-8-3-2-4-9-17)31-15-18(29-30-31)16-36-26(33)21-12-7-11-20-24(21)28-22-13-6-5-10-19(22)25(20)32/h2-13,15,23H,14,16H2,1H3,(H,28,32)/t23-/m1/s1
InChIKeyXCTYVBINWSVDJK-HSZRJFAPSA-N
MW482.50 g/mol
LogP3.59
Rot. Bonds7

About [1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate

[1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate (PubChem CID 155927580) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is [1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate.

Molecular Properties

Compound Name[1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate
PubChem CID155927580
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Name[1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate
SMILESCOC(=O)[C@@H](Cc1ccccc1)n1cc(COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nn1
InChIInChI=1S/C27H22N4O5/c1-35-27(34)23(14-17-8-3-2-4-9-17)31-15-18(29-30-31)16-36-26(33)21-12-7-11-20-24(21)28-22-13-6-5-10-19(22)25(20)32/h2-13,15,23H,14,16H2,1H3,(H,28,32)/t23-/m1/s1
InChIKeyXCTYVBINWSVDJK-HSZRJFAPSA-N
XLogP3.59
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 143617162
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Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate?
The IUPAC name of [1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate (CID 155927580) is [1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate.
What is the SMILES notation for [1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate?
The canonical SMILES for [1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate is COC(=O)[C@@H](Cc1ccccc1)n1cc(COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nn1.
What is the InChIKey of [1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate?
The InChIKey is XCTYVBINWSVDJK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H22N4O5/c1-35-27(34)23(14-17-8-3-2-4-9-17)31-15-18(29-30-31)16-36-26(33)21-12-7-11-20-24(21)28-22-13-6-5-10-19(22)25(20)32/h2-13,15,23H,14,16H2,1H3,(H,28,32)/t23-/m1/s1.
What are the key properties of [1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate?
[1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate has a molecular weight of 482.50 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate is sourced from PubChem (CID 155927580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).