N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide

C30H34N2O8 — CID 98097985

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide (PubChem CID 98097985) has the molecular formula C30H34N2O8 and a molecular weight of 550.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide
• PubChem CID: 98097985
• Molecular Formula: C30H34N2O8
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.23
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide
• SMILES: COc1cc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)cc(OC)c1OC
• InChI: InChI=1S/C30H34N2O8/c1-35-25-15-20(16-26(36-2)28(25)37-3)27(29(33)31-21-8-5-4-6-9-21)32(30(34)23-10-7-13-38-23)17-19-11-12-22-24(14-19)40-18-39-22/h7,10-16,21,27H,4-6,8-9,17-18H2,1-3H3,(H,31,33)/t27-/m0/s1
• InChIKey: LOOQALMURXBFJU-MHZLTWQESA-N
• XLogP: 4.87
• TPSA: 108.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide (CID 98097985) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide is COc1cc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)cc(OC)c1OC.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide?

The InChIKey is LOOQALMURXBFJU-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34N2O8/c1-35-25-15-20(16-26(36-2)28(25)37-3)27(29(33)31-21-8-5-4-6-9-21)32(30(34)23-10-7-13-38-23)17-19-11-12-22-24(14-19)40-18-39-22/h7,10-16,21,27H,4-6,8-9,17-18H2,1-3H3,(H,31,33)/t27-/m0/s1.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 98097985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).