8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid

C22H22N2O4S — CID 142763656

IUPAC8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1N1CCOCC1)-c1c(-c3cccs3)cc(C(=O)O)n1CC2
InChIInChI=1S/C22H22N2O4S/c1-27-19-11-14-4-5-24-18(22(25)26)13-16(20-3-2-10-29-20)21(24)15(14)12-17(19)23-6-8-28-9-7-23/h2-3,10-13H,4-9H2,1H3,(H,25,26)
InChIKeyXCDZRRMBZVTGCG-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.98
Rot. Bonds4

About 8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid

8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (PubChem CID 142763656) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
PubChem CID142763656
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1N1CCOCC1)-c1c(-c3cccs3)cc(C(=O)O)n1CC2
InChIInChI=1S/C22H22N2O4S/c1-27-19-11-14-4-5-24-18(22(25)26)13-16(20-3-2-10-29-20)21(24)15(14)12-17(19)23-6-8-28-9-7-23/h2-3,10-13H,4-9H2,1H3,(H,25,26)
InChIKeyXCDZRRMBZVTGCG-UHFFFAOYSA-N
XLogP3.98
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The IUPAC name of 8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid (CID 142763656) is 8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The canonical SMILES for 8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is COc1cc2c(cc1N1CCOCC1)-c1c(-c3cccs3)cc(C(=O)O)n1CC2.
What is the InChIKey of 8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
The InChIKey is XCDZRRMBZVTGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-27-19-11-14-4-5-24-18(22(25)26)13-16(20-3-2-10-29-20)21(24)15(14)12-17(19)23-6-8-28-9-7-23/h2-3,10-13H,4-9H2,1H3,(H,25,26).
What are the key properties of 8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid?
8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid has a molecular weight of 410.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 142763656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).