methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate

C20H19N3O4 — CID 3237522

IUPACmethyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)c2cccc(N(C)C)c2)c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O4/c1-22(2)14-8-6-7-13(11-14)18(24)21-23-12-17(20(26)27-3)15-9-4-5-10-16(15)19(23)25/h4-12H,1-3H3,(H,21,24)
InChIKeySFGDECKTVWOOGD-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.24
Rot. Bonds4

About methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate

methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate (PubChem CID 3237522) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate
PubChem CID3237522
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(NC(=O)c2cccc(N(C)C)c2)c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O4/c1-22(2)14-8-6-7-13(11-14)18(24)21-23-12-17(20(26)27-3)15-9-4-5-10-16(15)19(23)25/h4-12H,1-3H3,(H,21,24)
InChIKeySFGDECKTVWOOGD-UHFFFAOYSA-N
XLogP2.24
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate (CID 3237522) is methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate is COC(=O)c1cn(NC(=O)c2cccc(N(C)C)c2)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate?
The InChIKey is SFGDECKTVWOOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-22(2)14-8-6-7-13(11-14)18(24)21-23-12-17(20(26)27-3)15-9-4-5-10-16(15)19(23)25/h4-12H,1-3H3,(H,21,24).
What are the key properties of methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate?
methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(dimethylamino)benzoyl]amino]-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 3237522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).