N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide

C24H27IN4O5 — CID 22139525

IUPACN-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide
SMILESCCN(CC)C(C)N(C(=O)c1cc(OC)c(OC)cc1I)c1cnnc2cc3c(cc12)OCO3
InChIInChI=1S/C24H27IN4O5/c1-6-28(7-2)14(3)29(24(30)15-8-20(31-4)21(32-5)10-17(15)25)19-12-26-27-18-11-23-22(9-16(18)19)33-13-34-23/h8-12,14H,6-7,13H2,1-5H3
InChIKeyTUUHXQVUHWZMGP-UHFFFAOYSA-N
MW578.41 g/mol
LogP4.31
Rot. Bonds8

About N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide

N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide (PubChem CID 22139525) has the molecular formula C24H27IN4O5 and a molecular weight of 578.41 g/mol. Its IUPAC name is N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide
PubChem CID22139525
Molecular FormulaC24H27IN4O5
Molecular Weight578.41 g/mol
Exact Mass578.10
IUPAC NameN-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide
SMILESCCN(CC)C(C)N(C(=O)c1cc(OC)c(OC)cc1I)c1cnnc2cc3c(cc12)OCO3
InChIInChI=1S/C24H27IN4O5/c1-6-28(7-2)14(3)29(24(30)15-8-20(31-4)21(32-5)10-17(15)25)19-12-26-27-18-11-23-22(9-16(18)19)33-13-34-23/h8-12,14H,6-7,13H2,1-5H3
InChIKeyTUUHXQVUHWZMGP-UHFFFAOYSA-N
XLogP4.31
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide?
The IUPAC name of N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide (CID 22139525) is N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide.
What is the SMILES notation for N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide?
The canonical SMILES for N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide is CCN(CC)C(C)N(C(=O)c1cc(OC)c(OC)cc1I)c1cnnc2cc3c(cc12)OCO3.
What is the InChIKey of N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide?
The InChIKey is TUUHXQVUHWZMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27IN4O5/c1-6-28(7-2)14(3)29(24(30)15-8-20(31-4)21(32-5)10-17(15)25)19-12-26-27-18-11-23-22(9-16(18)19)33-13-34-23/h8-12,14H,6-7,13H2,1-5H3.
What are the key properties of N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide?
N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide has a molecular weight of 578.41 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-g]cinnolin-4-yl)-2-iodo-4,5-dimethoxybenzamide is sourced from PubChem (CID 22139525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).