2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione

C24H23N3O7 — CID 21034863

IUPAC2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESCOc1cc2c(Cn3oc(=O)[nH]c3=O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C24H23N3O7/c1-13(2)33-16-7-5-6-14(8-16)22(28)21-18-10-20(32-4)19(31-3)9-17(18)15(11-25-21)12-27-23(29)26-24(30)34-27/h5-11,13H,12H2,1-4H3,(H,26,29,30)
InChIKeyBANDZSSEYCAGBC-UHFFFAOYSA-N
MW465.46 g/mol
LogP2.76
Rot. Bonds8

About 2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione

2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 21034863) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is 2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione
PubChem CID21034863
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESCOc1cc2c(Cn3oc(=O)[nH]c3=O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C24H23N3O7/c1-13(2)33-16-7-5-6-14(8-16)22(28)21-18-10-20(32-4)19(31-3)9-17(18)15(11-25-21)12-27-23(29)26-24(30)34-27/h5-11,13H,12H2,1-4H3,(H,26,29,30)
InChIKeyBANDZSSEYCAGBC-UHFFFAOYSA-N
XLogP2.76
TPSA125.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The IUPAC name of 2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione (CID 21034863) is 2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione.
What is the SMILES notation for 2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The canonical SMILES for 2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione is COc1cc2c(Cn3oc(=O)[nH]c3=O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.
What is the InChIKey of 2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The InChIKey is BANDZSSEYCAGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7/c1-13(2)33-16-7-5-6-14(8-16)22(28)21-18-10-20(32-4)19(31-3)9-17(18)15(11-25-21)12-27-23(29)26-24(30)34-27/h5-11,13H,12H2,1-4H3,(H,26,29,30).
What are the key properties of 2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 465.46 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 21034863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).