N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide

C23H24IN3O5 — CID 66629643

IUPACN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide
SMILESCOc1cc(I)c(C(=O)N(CCN(C)C)c2ccnc3cc4c(cc23)OCO4)cc1OC
InChIInChI=1S/C23H24IN3O5/c1-26(2)7-8-27(23(28)14-9-19(29-3)20(30-4)11-16(14)24)18-5-6-25-17-12-22-21(10-15(17)18)31-13-32-22/h5-6,9-12H,7-8,13H2,1-4H3
InChIKeyAIMWAWAXKVSJJX-UHFFFAOYSA-N
MW549.37 g/mol
LogP3.79
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide

N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide (PubChem CID 66629643) has the molecular formula C23H24IN3O5 and a molecular weight of 549.37 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide
PubChem CID66629643
Molecular FormulaC23H24IN3O5
Molecular Weight549.37 g/mol
Exact Mass549.08
IUPAC NameN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide
SMILESCOc1cc(I)c(C(=O)N(CCN(C)C)c2ccnc3cc4c(cc23)OCO4)cc1OC
InChIInChI=1S/C23H24IN3O5/c1-26(2)7-8-27(23(28)14-9-19(29-3)20(30-4)11-16(14)24)18-5-6-25-17-12-22-21(10-15(17)18)31-13-32-22/h5-6,9-12H,7-8,13H2,1-4H3
InChIKeyAIMWAWAXKVSJJX-UHFFFAOYSA-N
XLogP3.79
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide (CID 66629643) is N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide is COc1cc(I)c(C(=O)N(CCN(C)C)c2ccnc3cc4c(cc23)OCO4)cc1OC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide?
The InChIKey is AIMWAWAXKVSJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN3O5/c1-26(2)7-8-27(23(28)14-9-19(29-3)20(30-4)11-16(14)24)18-5-6-25-17-12-22-21(10-15(17)18)31-13-32-22/h5-6,9-12H,7-8,13H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide?
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide has a molecular weight of 549.37 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide is sourced from PubChem (CID 66629643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).