6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate

C46H46N4O11 — CID 91086273

IUPAC6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate
SMILESCCC(=O)Nc1cccc(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1.CCOC(=O)c1cnc(Cc2cccc(NC(=O)CC)c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H26N2O5.C22H20N2O6/c1-5-23(27)26-16-9-7-8-15(10-16)11-20-18-13-22(30-4)21(29-3)12-17(18)19(14-25-20)24(28)31-6-2;1-4-19(25)24-13-7-5-6-12(8-13)21(26)20-15-10-18(30-3)17(29-2)9-14(15)16(11-23-20)22(27)28/h7-10,12-14H,5-6,11H2,1-4H3,(H,26,27);5-11H,4H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyMSYGMDHCZNOAMT-UHFFFAOYSA-N
MW830.89 g/mol
LogP7.90
Rot. Bonds15

About 6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate

6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate (PubChem CID 91086273) has the molecular formula C46H46N4O11 and a molecular weight of 830.89 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate.

Molecular Properties

Compound Name6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate
PubChem CID91086273
Molecular FormulaC46H46N4O11
Molecular Weight830.89 g/mol
Exact Mass830.32
IUPAC Name6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate
SMILESCCC(=O)Nc1cccc(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1.CCOC(=O)c1cnc(Cc2cccc(NC(=O)CC)c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H26N2O5.C22H20N2O6/c1-5-23(27)26-16-9-7-8-15(10-16)11-20-18-13-22(30-4)21(29-3)12-17(18)19(14-25-20)24(28)31-6-2;1-4-19(25)24-13-7-5-6-12(8-13)21(26)20-15-10-18(30-3)17(29-2)9-14(15)16(11-23-20)22(27)28/h7-10,12-14H,5-6,11H2,1-4H3,(H,26,27);5-11H,4H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyMSYGMDHCZNOAMT-UHFFFAOYSA-N
XLogP7.90
TPSA201.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.89
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate?
The IUPAC name of 6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate (CID 91086273) is 6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate.
What is the SMILES notation for 6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate?
The canonical SMILES for 6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate is CCC(=O)Nc1cccc(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1.CCOC(=O)c1cnc(Cc2cccc(NC(=O)CC)c2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate?
The InChIKey is MSYGMDHCZNOAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5.C22H20N2O6/c1-5-23(27)26-16-9-7-8-15(10-16)11-20-18-13-22(30-4)21(29-3)12-17(18)19(14-25-20)24(28)31-6-2;1-4-19(25)24-13-7-5-6-12(8-13)21(26)20-15-10-18(30-3)17(29-2)9-14(15)16(11-23-20)22(27)28/h7-10,12-14H,5-6,11H2,1-4H3,(H,26,27);5-11H,4H2,1-3H3,(H,24,25)(H,27,28).
What are the key properties of 6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate?
6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate has a molecular weight of 830.89 g/mol, XLogP of 7.90, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[3-(propanoylamino)benzoyl]isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-[[3-(propanoylamino)phenyl]methyl]isoquinoline-4-carboxylate is sourced from PubChem (CID 91086273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).