N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide

C27H28N2O6 — CID 6557954

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 6557954) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 6557954
• Molecular Formula: C27H28N2O6
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
• SMILES: COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)c1
• InChI: InChI=1S/C27H28N2O6/c1-32-21-9-4-6-19(15-21)25(26(30)28-20-7-2-3-8-20)29(27(31)23-10-5-13-33-23)16-18-11-12-22-24(14-18)35-17-34-22/h4-6,9-15,20,25H,2-3,7-8,16-17H2,1H3,(H,28,30)/t25-/m0/s1
• InChIKey: TZJAZERTNCADQJ-VWLOTQADSA-N
• XLogP: 4.46
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide (CID 6557954) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide is COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide?

The InChIKey is TZJAZERTNCADQJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-32-21-9-4-6-19(15-21)25(26(30)28-20-7-2-3-8-20)29(27(31)23-10-5-13-33-23)16-18-11-12-22-24(14-18)35-17-34-22/h4-6,9-15,20,25H,2-3,7-8,16-17H2,1H3,(H,28,30)/t25-/m0/s1.

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 6557954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).