N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide

C28H28N2O7 — CID 3196919

About N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 3196919) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 3196919
• Molecular Formula: C28H28N2O7
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.19
• IUPAC Name: N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
• SMILES: COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc3c(cc2C(C)=O)OCO3)cc1
• InChI: InChI=1S/C28H28N2O7/c1-17(31)21-14-24-25(37-16-36-24)15-22(21)30(28(33)23-8-5-13-35-23)26(18-9-11-20(34-2)12-10-18)27(32)29-19-6-3-4-7-19/h5,8-15,19,26H,3-4,6-7,16H2,1-2H3,(H,29,32)
• InChIKey: SYIPJAUHDDFHJR-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide (CID 3196919) is N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide is COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2cc3c(cc2C(C)=O)OCO3)cc1.

What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide?

The InChIKey is SYIPJAUHDDFHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-17(31)21-14-24-25(37-16-36-24)15-22(21)30(28(33)23-8-5-13-35-23)26(18-9-11-20(34-2)12-10-18)27(32)29-19-6-3-4-7-19/h5,8-15,19,26H,3-4,6-7,16H2,1-2H3,(H,29,32).

What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide?

N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 3196919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).