[(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone

C23H29NO5 — CID 23847135

IUPAC[(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
SMILESC#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCC)[C@@H]2CCCO)cc1
InChIInChI=1S/C23H29NO5/c1-3-17-7-9-18(10-8-17)20-16-21(22(26)24-11-14-27-15-12-24)29-23(28-4-2)19(20)6-5-13-25/h1,7-10,16,19-20,23,25H,4-6,11-15H2,2H3/t19-,20+,23+/m1/s1
InChIKeyNGCZUYRSDZYGON-QTEQDKRBSA-N
MW399.49 g/mol
LogP2.28
Rot. Bonds7

About [(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone

[(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone (PubChem CID 23847135) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
PubChem CID23847135
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
SMILESC#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCC)[C@@H]2CCCO)cc1
InChIInChI=1S/C23H29NO5/c1-3-17-7-9-18(10-8-17)20-16-21(22(26)24-11-14-27-15-12-24)29-23(28-4-2)19(20)6-5-13-25/h1,7-10,16,19-20,23,25H,4-6,11-15H2,2H3/t19-,20+,23+/m1/s1
InChIKeyNGCZUYRSDZYGON-QTEQDKRBSA-N
XLogP2.28
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone (CID 23847135) is [(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone is C#Cc1ccc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCC)[C@@H]2CCCO)cc1.
What is the InChIKey of [(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone?
The InChIKey is NGCZUYRSDZYGON-QTEQDKRBSA-N. The full InChI is InChI=1S/C23H29NO5/c1-3-17-7-9-18(10-8-17)20-16-21(22(26)24-11-14-27-15-12-24)29-23(28-4-2)19(20)6-5-13-25/h1,7-10,16,19-20,23,25H,4-6,11-15H2,2H3/t19-,20+,23+/m1/s1.
What are the key properties of [(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone?
[(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone has a molecular weight of 399.49 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 23847135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).