5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide

C27H28N2O7S — CID 175821655

About 5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide

5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide (PubChem CID 175821655) has the molecular formula C27H28N2O7S and a molecular weight of 524.60 g/mol. Its IUPAC name is 5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide
• PubChem CID: 175821655
• Molecular Formula: C27H28N2O7S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.16
• IUPAC Name: 5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(C(=O)C=Cc1ccc(OCc3ccc(C(=O)NO)s3)c(OC)c1)CC2
• InChI: InChI=1S/C27H28N2O7S/c1-33-22-12-17(4-7-21(22)36-16-20-6-8-25(37-20)27(31)28-32)5-9-26(30)29-11-10-18-13-23(34-2)24(35-3)14-19(18)15-29/h4-9,12-14,32H,10-11,15-16H2,1-3H3,(H,28,31)
• InChIKey: TVRRNJNCELKCIN-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide?

The IUPAC name of 5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide (CID 175821655) is 5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide.

What is the SMILES notation for 5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide?

The canonical SMILES for 5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)C=Cc1ccc(OCc3ccc(C(=O)NO)s3)c(OC)c1)CC2.

What is the InChIKey of 5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide?

The InChIKey is TVRRNJNCELKCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7S/c1-33-22-12-17(4-7-21(22)36-16-20-6-8-25(37-20)27(31)28-32)5-9-26(30)29-11-10-18-13-23(34-2)24(35-3)14-19(18)15-29/h4-9,12-14,32H,10-11,15-16H2,1-3H3,(H,28,31).

What are the key properties of 5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide?

5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide is sourced from PubChem (CID 175821655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).