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

C25H24N2O6S — CID 21034871

IUPAC3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc2c(CN3C(=O)CSC3=O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C25H24N2O6S/c1-14(2)33-17-7-5-6-15(8-17)24(29)23-19-10-21(32-4)20(31-3)9-18(19)16(11-26-23)12-27-22(28)13-34-25(27)30/h5-11,14H,12-13H2,1-4H3
InChIKeyQQHAHEXFQOHZQU-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.47
Rot. Bonds8

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

3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 21034871) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID21034871
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc2c(CN3C(=O)CSC3=O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C25H24N2O6S/c1-14(2)33-17-7-5-6-15(8-17)24(29)23-19-10-21(32-4)20(31-3)9-18(19)16(11-26-23)12-27-22(28)13-34-25(27)30/h5-11,14H,12-13H2,1-4H3
InChIKeyQQHAHEXFQOHZQU-UHFFFAOYSA-N
XLogP4.47
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 21034871) is 3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione is COc1cc2c(CN3C(=O)CSC3=O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.
What is the InChIKey of 3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QQHAHEXFQOHZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-14(2)33-17-7-5-6-15(8-17)24(29)23-19-10-21(32-4)20(31-3)9-18(19)16(11-26-23)12-27-22(28)13-34-25(27)30/h5-11,14H,12-13H2,1-4H3.
What are the key properties of 3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione?
3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 480.54 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21034871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).