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

C24H28N2O5 — CID 139371210

IUPACmethyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(-c3cc(OC)c(CN(C)C)c(OC)c3)c(C)n(C)c(=O)c2c1
InChIInChI=1S/C24H28N2O5/c1-14-22(16-11-20(29-5)19(13-25(2)3)21(12-16)30-6)17-9-8-15(24(28)31-7)10-18(17)23(27)26(14)4/h8-12H,13H2,1-7H3
InChIKeyGFTSSKQWUIDPBP-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.38
Rot. Bonds6

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

methyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate (PubChem CID 139371210) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate
PubChem CID139371210
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namemethyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(-c3cc(OC)c(CN(C)C)c(OC)c3)c(C)n(C)c(=O)c2c1
InChIInChI=1S/C24H28N2O5/c1-14-22(16-11-20(29-5)19(13-25(2)3)21(12-16)30-6)17-9-8-15(24(28)31-7)10-18(17)23(27)26(14)4/h8-12H,13H2,1-7H3
InChIKeyGFTSSKQWUIDPBP-UHFFFAOYSA-N
XLogP3.38
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate?
The IUPAC name of methyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate (CID 139371210) is methyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate?
The canonical SMILES for methyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate is COC(=O)c1ccc2c(-c3cc(OC)c(CN(C)C)c(OC)c3)c(C)n(C)c(=O)c2c1.
What is the InChIKey of methyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate?
The InChIKey is GFTSSKQWUIDPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-14-22(16-11-20(29-5)19(13-25(2)3)21(12-16)30-6)17-9-8-15(24(28)31-7)10-18(17)23(27)26(14)4/h8-12H,13H2,1-7H3.
What are the key properties of methyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate?
methyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,3-dimethyl-1-oxoisoquinoline-7-carboxylate is sourced from PubChem (CID 139371210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).