4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid

C22H24N2O5 — CID 139370779

IUPAC4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cc(C(=O)O)ccc23)cc(OC)c1CN(C)C
InChIInChI=1S/C22H24N2O5/c1-23(2)11-18-19(28-4)9-14(10-20(18)29-5)17-12-24(3)21(25)16-8-13(22(26)27)6-7-15(16)17/h6-10,12H,11H2,1-5H3,(H,26,27)
InChIKeyFNVYUVQIXKSJHD-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.98
Rot. Bonds6

About 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid

4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid (PubChem CID 139370779) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid
PubChem CID139370779
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cc(C(=O)O)ccc23)cc(OC)c1CN(C)C
InChIInChI=1S/C22H24N2O5/c1-23(2)11-18-19(28-4)9-14(10-20(18)29-5)17-12-24(3)21(25)16-8-13(22(26)27)6-7-15(16)17/h6-10,12H,11H2,1-5H3,(H,26,27)
InChIKeyFNVYUVQIXKSJHD-UHFFFAOYSA-N
XLogP2.98
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid?
The IUPAC name of 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid (CID 139370779) is 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid is COc1cc(-c2cn(C)c(=O)c3cc(C(=O)O)ccc23)cc(OC)c1CN(C)C.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid?
The InChIKey is FNVYUVQIXKSJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-23(2)11-18-19(28-4)9-14(10-20(18)29-5)17-12-24(3)21(25)16-8-13(22(26)27)6-7-15(16)17/h6-10,12H,11H2,1-5H3,(H,26,27).
What are the key properties of 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid?
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid is sourced from PubChem (CID 139370779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).