(2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C26H33NO5 — CID 6668769

IUPAC(2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2coc3ccccc23)[C@H]1CCCO
InChIInChI=1S/C26H33NO5/c1-2-30-26-19(7-5-11-28)20(21-15-31-23-8-4-3-6-18(21)23)14-24(32-26)25(29)27-22-13-16-9-10-17(22)12-16/h3-4,6,8,14-17,19-20,22,26,28H,2,5,7,9-13H2,1H3,(H,27,29)/t16?,17?,19-,20-,22?,26+/m1/s1
InChIKeyZZHOKUSZGITFME-WQSQLUBVSA-N
MW439.55 g/mol
LogP4.49
Rot. Bonds8

About (2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668769) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is (2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668769
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name(2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2coc3ccccc23)[C@H]1CCCO
InChIInChI=1S/C26H33NO5/c1-2-30-26-19(7-5-11-28)20(21-15-31-23-8-4-3-6-18(21)23)14-24(32-26)25(29)27-22-13-16-9-10-17(22)12-16/h3-4,6,8,14-17,19-20,22,26,28H,2,5,7,9-13H2,1H3,(H,27,29)/t16?,17?,19-,20-,22?,26+/m1/s1
InChIKeyZZHOKUSZGITFME-WQSQLUBVSA-N
XLogP4.49
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668769) is (2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2coc3ccccc23)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is ZZHOKUSZGITFME-WQSQLUBVSA-N. The full InChI is InChI=1S/C26H33NO5/c1-2-30-26-19(7-5-11-28)20(21-15-31-23-8-4-3-6-18(21)23)14-24(32-26)25(29)27-22-13-16-9-10-17(22)12-16/h3-4,6,8,14-17,19-20,22,26,28H,2,5,7,9-13H2,1H3,(H,27,29)/t16?,17?,19-,20-,22?,26+/m1/s1.
What are the key properties of (2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 439.55 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(1-benzofuran-3-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).