7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate

C23H31N3O5S — CID 54583886

IUPAC7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate
SMILESCN(C)CCc1cn(CCCCCCCOS(C)(=O)=O)c2c1C(=O)c1ccncc1C2=O
InChIInChI=1S/C23H31N3O5S/c1-25(2)13-10-17-16-26(12-7-5-4-6-8-14-31-32(3,29)30)21-20(17)22(27)18-9-11-24-15-19(18)23(21)28/h9,11,15-16H,4-8,10,12-14H2,1-3H3
InChIKeyNIYMMFUAYBGYEK-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.69
Rot. Bonds12

About 7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate

7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate (PubChem CID 54583886) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate.

Molecular Properties

Compound Name7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate
PubChem CID54583886
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate
SMILESCN(C)CCc1cn(CCCCCCCOS(C)(=O)=O)c2c1C(=O)c1ccncc1C2=O
InChIInChI=1S/C23H31N3O5S/c1-25(2)13-10-17-16-26(12-7-5-4-6-8-14-31-32(3,29)30)21-20(17)22(27)18-9-11-24-15-19(18)23(21)28/h9,11,15-16H,4-8,10,12-14H2,1-3H3
InChIKeyNIYMMFUAYBGYEK-UHFFFAOYSA-N
XLogP2.69
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate with MolForge

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Related Compounds

2-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]ethyl methanesulfonate
CID 54584837
3-[2-(dimethylamino)ethyl]-1-(7-hydroxyheptyl)pyrrolo[3,2-g]isoquinoline-4,9-dione
CID 54586773
6-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]hex-3-ynyl methanesulfonate
CID 71569367
3-[3-[3-[methyl(propan-2-yl)amino]propyl]imidazol-4-yl]pyridin-4-amine
CID 106041102
7,9-bis[2-(dimethylamino)ethylamino]benzo[g]isoquinoline-5,10-dione
CID 10714879
10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate
CID 89429105
5-naphthalen-1-ylpentyl methanesulfonate
CID 19955547
4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate
CID 87871732
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate
CID 19027043
(4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate
CID 75082846
2-(pyridin-4-ylmethoxy)ethyl methanesulfonate
CID 89158313

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate?
The IUPAC name of 7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate (CID 54583886) is 7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate.
What is the SMILES notation for 7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate?
The canonical SMILES for 7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate is CN(C)CCc1cn(CCCCCCCOS(C)(=O)=O)c2c1C(=O)c1ccncc1C2=O.
What is the InChIKey of 7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate?
The InChIKey is NIYMMFUAYBGYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-25(2)13-10-17-16-26(12-7-5-4-6-8-14-31-32(3,29)30)21-20(17)22(27)18-9-11-24-15-19(18)23(21)28/h9,11,15-16H,4-8,10,12-14H2,1-3H3.
What are the key properties of 7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate?
7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate has a molecular weight of 461.58 g/mol, XLogP of 2.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(dimethylamino)ethyl]-4,9-dioxopyrrolo[3,2-g]isoquinolin-1-yl]heptyl methanesulfonate is sourced from PubChem (CID 54583886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).