aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone

C24H23NO4 — CID 23818312

IUPACaziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESC#Cc1ccc([C@H]2C=C(C(=O)N3CC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
InChIInChI=1S/C24H23NO4/c1-2-17-7-9-20(10-8-17)21-13-22(24(27)25-11-12-25)29-23(14-21)28-16-19-5-3-18(15-26)4-6-19/h1,3-10,13,21,23,26H,11-12,14-16H2/t21-,23+/m0/s1
InChIKeyQLOMONMNMSTYEY-JTHBVZDNSA-N
MW389.45 g/mol
LogP2.93
Rot. Bonds6

About aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone

aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 23818312) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

Compound Nameaziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone
PubChem CID23818312
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Nameaziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESC#Cc1ccc([C@H]2C=C(C(=O)N3CC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
InChIInChI=1S/C24H23NO4/c1-2-17-7-9-20(10-8-17)21-13-22(24(27)25-11-12-25)29-23(14-21)28-16-19-5-3-18(15-26)4-6-19/h1,3-10,13,21,23,26H,11-12,14-16H2/t21-,23+/m0/s1
InChIKeyQLOMONMNMSTYEY-JTHBVZDNSA-N
XLogP2.93
TPSA58.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone?
The IUPAC name of aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone (CID 23818312) is aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone.
What is the SMILES notation for aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone?
The canonical SMILES for aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone is C#Cc1ccc([C@H]2C=C(C(=O)N3CC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1.
What is the InChIKey of aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone?
The InChIKey is QLOMONMNMSTYEY-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H23NO4/c1-2-17-7-9-20(10-8-17)21-13-22(24(27)25-11-12-25)29-23(14-21)28-16-19-5-3-18(15-26)4-6-19/h1,3-10,13,21,23,26H,11-12,14-16H2/t21-,23+/m0/s1.
What are the key properties of aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone?
aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 389.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 23818312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).