(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C28H39NO8 — CID 6670961

IUPAC(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2ccc3c(c2)OCO3)[C@H]1CCOCCOCCO
InChIInChI=1S/C28H39NO8/c1-2-34-28-21(7-9-32-11-12-33-10-8-30)22(19-5-6-24-25(15-19)36-17-35-24)16-26(37-28)27(31)29-23-14-18-3-4-20(23)13-18/h5-6,15-16,18,20-23,28,30H,2-4,7-14,17H2,1H3,(H,29,31)/t18?,20?,21-,22+,23?,28+/m1/s1
InChIKeyIRUPONUZHHYHCS-HUNPNPMDSA-N
MW517.62 g/mol
LogP3.11
Rot. Bonds13

About (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670961) has the molecular formula C28H39NO8 and a molecular weight of 517.62 g/mol. Its IUPAC name is (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6670961
Molecular FormulaC28H39NO8
Molecular Weight517.62 g/mol
Exact Mass517.27
IUPAC Name(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2ccc3c(c2)OCO3)[C@H]1CCOCCOCCO
InChIInChI=1S/C28H39NO8/c1-2-34-28-21(7-9-32-11-12-33-10-8-30)22(19-5-6-24-25(15-19)36-17-35-24)16-26(37-28)27(31)29-23-14-18-3-4-20(23)13-18/h5-6,15-16,18,20-23,28,30H,2-4,7-14,17H2,1H3,(H,29,31)/t18?,20?,21-,22+,23?,28+/m1/s1
InChIKeyIRUPONUZHHYHCS-HUNPNPMDSA-N
XLogP3.11
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-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-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670961) is (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NC2CC3CCC2C3)=C[C@@H](c2ccc3c(c2)OCO3)[C@H]1CCOCCOCCO.
What is the InChIKey of (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is IRUPONUZHHYHCS-HUNPNPMDSA-N. The full InChI is InChI=1S/C28H39NO8/c1-2-34-28-21(7-9-32-11-12-33-10-8-30)22(19-5-6-24-25(15-19)36-17-35-24)16-26(37-28)27(31)29-23-14-18-3-4-20(23)13-18/h5-6,15-16,18,20-23,28,30H,2-4,7-14,17H2,1H3,(H,29,31)/t18?,20?,21-,22+,23?,28+/m1/s1.
What are the key properties of (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 3.11, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-bicyclo[2.2.1]heptanyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).