N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C26H31NO7 — CID 4149377

IUPACN-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NC1CC2CCC1C2)C1=CC(c2coc3ccccc3c2=O)CC(OCCOCCO)O1
InChIInChI=1S/C26H31NO7/c28-7-8-31-9-10-32-24-14-18(20-15-33-22-4-2-1-3-19(22)25(20)29)13-23(34-24)26(30)27-21-12-16-5-6-17(21)11-16/h1-4,13,15-18,21,24,28H,5-12,14H2,(H,27,30)
InChIKeyMJZWEBRPKUOGJH-UHFFFAOYSA-N
MW469.53 g/mol
LogP2.84
Rot. Bonds9

About N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 4149377) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID4149377
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NC1CC2CCC1C2)C1=CC(c2coc3ccccc3c2=O)CC(OCCOCCO)O1
InChIInChI=1S/C26H31NO7/c28-7-8-31-9-10-32-24-14-18(20-15-33-22-4-2-1-3-19(22)25(20)29)13-23(34-24)26(30)27-21-12-16-5-6-17(21)11-16/h1-4,13,15-18,21,24,28H,5-12,14H2,(H,27,30)
InChIKeyMJZWEBRPKUOGJH-UHFFFAOYSA-N
XLogP2.84
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 4149377) is N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NC1CC2CCC1C2)C1=CC(c2coc3ccccc3c2=O)CC(OCCOCCO)O1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is MJZWEBRPKUOGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO7/c28-7-8-31-9-10-32-24-14-18(20-15-33-22-4-2-1-3-19(22)25(20)29)13-23(34-24)26(30)27-21-12-16-5-6-17(21)11-16/h1-4,13,15-18,21,24,28H,5-12,14H2,(H,27,30).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 4149377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).