2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate

C18H21N3O5S — CID 54584837

IUPAC2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate
SMILESCN(C)CCc1cn(CCOS(C)(=O)=O)c2c1C(=O)c1ccncc1C2=O
InChIInChI=1S/C18H21N3O5S/c1-20(2)7-5-12-11-21(8-9-26-27(3,24)25)16-15(12)17(22)13-4-6-19-10-14(13)18(16)23/h4,6,10-11H,5,7-9H2,1-3H3
InChIKeyDCLGOILZSIADOR-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.74
Rot. Bonds7

About 2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate

2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate (PubChem CID 54584837) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate
PubChem CID54584837
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate
SMILESCN(C)CCc1cn(CCOS(C)(=O)=O)c2c1C(=O)c1ccncc1C2=O
InChIInChI=1S/C18H21N3O5S/c1-20(2)7-5-12-11-21(8-9-26-27(3,24)25)16-15(12)17(22)13-4-6-19-10-14(13)18(16)23/h4,6,10-11H,5,7-9H2,1-3H3
InChIKeyDCLGOILZSIADOR-UHFFFAOYSA-N
XLogP0.74
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate (CID 54584837) is 2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate is CN(C)CCc1cn(CCOS(C)(=O)=O)c2c1C(=O)c1ccncc1C2=O.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate?
The InChIKey is DCLGOILZSIADOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-20(2)7-5-12-11-21(8-9-26-27(3,24)25)16-15(12)17(22)13-4-6-19-10-14(13)18(16)23/h4,6,10-11H,5,7-9H2,1-3H3.
What are the key properties of 2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate?
2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate has a molecular weight of 391.45 g/mol, XLogP of 0.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 54584837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).