N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide

C21H20N2O5 — CID 3829738

IUPACN-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide
SMILESCOc1ccc(N(CN2C(=O)C3CC=CCC3C2=O)C(=O)c2ccco2)cc1
InChIInChI=1S/C21H20N2O5/c1-27-15-10-8-14(9-11-15)22(21(26)18-7-4-12-28-18)13-23-19(24)16-5-2-3-6-17(16)20(23)25/h2-4,7-12,16-17H,5-6,13H2,1H3
InChIKeyYXUQDXNUFPAGGP-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.84
Rot. Bonds5

About N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide

N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide (PubChem CID 3829738) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide
PubChem CID3829738
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC NameN-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide
SMILESCOc1ccc(N(CN2C(=O)C3CC=CCC3C2=O)C(=O)c2ccco2)cc1
InChIInChI=1S/C21H20N2O5/c1-27-15-10-8-14(9-11-15)22(21(26)18-7-4-12-28-18)13-23-19(24)16-5-2-3-6-17(16)20(23)25/h2-4,7-12,16-17H,5-6,13H2,1H3
InChIKeyYXUQDXNUFPAGGP-UHFFFAOYSA-N
XLogP2.84
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide?
The IUPAC name of N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide (CID 3829738) is N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide?
The canonical SMILES for N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide is COc1ccc(N(CN2C(=O)C3CC=CCC3C2=O)C(=O)c2ccco2)cc1.
What is the InChIKey of N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide?
The InChIKey is YXUQDXNUFPAGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-27-15-10-8-14(9-11-15)22(21(26)18-7-4-12-28-18)13-23-19(24)16-5-2-3-6-17(16)20(23)25/h2-4,7-12,16-17H,5-6,13H2,1H3.
What are the key properties of N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide?
N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide is sourced from PubChem (CID 3829738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).