(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide

C21H27NO5 — CID 23902879

IUPAC(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#CCNC(=O)C1=C[C@H](c2ccc(OC)cc2)[C@H](CCCO)[C@H](OCC)O1
InChIInChI=1S/C21H27NO5/c1-4-12-22-20(24)19-14-18(15-8-10-16(25-3)11-9-15)17(7-6-13-23)21(27-19)26-5-2/h1,8-11,14,17-18,21,23H,5-7,12-13H2,2-3H3,(H,22,24)/t17-,18+,21+/m0/s1
InChIKeyUIUJXCIKCFRJJO-WAOWUJCRSA-N
MW373.45 g/mol
LogP2.19
Rot. Bonds9

About (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23902879) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23902879
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#CCNC(=O)C1=C[C@H](c2ccc(OC)cc2)[C@H](CCCO)[C@H](OCC)O1
InChIInChI=1S/C21H27NO5/c1-4-12-22-20(24)19-14-18(15-8-10-16(25-3)11-9-15)17(7-6-13-23)21(27-19)26-5-2/h1,8-11,14,17-18,21,23H,5-7,12-13H2,2-3H3,(H,22,24)/t17-,18+,21+/m0/s1
InChIKeyUIUJXCIKCFRJJO-WAOWUJCRSA-N
XLogP2.19
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
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 (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23902879) is (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide is C#CCNC(=O)C1=C[C@H](c2ccc(OC)cc2)[C@H](CCCO)[C@H](OCC)O1.
What is the InChIKey of (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is UIUJXCIKCFRJJO-WAOWUJCRSA-N. The full InChI is InChI=1S/C21H27NO5/c1-4-12-22-20(24)19-14-18(15-8-10-16(25-3)11-9-15)17(7-6-13-23)21(27-19)26-5-2/h1,8-11,14,17-18,21,23H,5-7,12-13H2,2-3H3,(H,22,24)/t17-,18+,21+/m0/s1.
What are the key properties of (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23902879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).