6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid

C29H26N2O7 — CID 11432279

IUPAC6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3cccc(OCC(=O)NC(C)c4ccccc4)c3)c2cc1OC
InChIInChI=1S/C29H26N2O7/c1-17(18-8-5-4-6-9-18)31-26(32)16-38-20-11-7-10-19(12-20)28(33)27-22-14-25(37-3)24(36-2)13-21(22)23(15-30-27)29(34)35/h4-15,17H,16H2,1-3H3,(H,31,32)(H,34,35)
InChIKeyGVHWALKPZGCULX-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.44
Rot. Bonds10

About 6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid

6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid (PubChem CID 11432279) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid
PubChem CID11432279
Molecular FormulaC29H26N2O7
Molecular Weight514.53 g/mol
Exact Mass514.17
IUPAC Name6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3cccc(OCC(=O)NC(C)c4ccccc4)c3)c2cc1OC
InChIInChI=1S/C29H26N2O7/c1-17(18-8-5-4-6-9-18)31-26(32)16-38-20-11-7-10-19(12-20)28(33)27-22-14-25(37-3)24(36-2)13-21(22)23(15-30-27)29(34)35/h4-15,17H,16H2,1-3H3,(H,31,32)(H,34,35)
InChIKeyGVHWALKPZGCULX-UHFFFAOYSA-N
XLogP4.44
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methoxyphenoxy)-N-(1-phenylethyl)acetamide
CID 19204047
2-(3-iodophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 7694493
2-(3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 879297
2-(4-acetyl-2-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 7732618
2-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 836085
2-(2,6-dimethoxy-4-methylphenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 7695512
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-phenoxyacetamide
CID 9051371
2-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(1-phenylethyl)acetamide
CID 19621809
N-[1-(4-bromophenyl)ethyl]-2-(3-methoxyphenoxy)acetamide
CID 78760781
3-[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-2-oxoethoxy]benzamide
CID 99797134
2-dibenzofuran-2-yloxy-N-(1-phenylethyl)acetamide
CID 3648980
3-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 55680949

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid (CID 11432279) is 6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid is COc1cc2c(C(=O)O)cnc(C(=O)c3cccc(OCC(=O)NC(C)c4ccccc4)c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid?
The InChIKey is GVHWALKPZGCULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7/c1-17(18-8-5-4-6-9-18)31-26(32)16-38-20-11-7-10-19(12-20)28(33)27-22-14-25(37-3)24(36-2)13-21(22)23(15-30-27)29(34)35/h4-15,17H,16H2,1-3H3,(H,31,32)(H,34,35).
What are the key properties of 6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid?
6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid has a molecular weight of 514.53 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 11432279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).