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

C24H26IN3O5 — CID 22139496

IUPACN-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide
SMILESCOc1cc(I)c(C(=O)N(CCCN(C)C)c2ccnc3cc4c(cc23)OCO4)cc1OC
InChIInChI=1S/C24H26IN3O5/c1-27(2)8-5-9-28(24(29)15-10-20(30-3)21(31-4)12-17(15)25)19-6-7-26-18-13-23-22(11-16(18)19)32-14-33-23/h6-7,10-13H,5,8-9,14H2,1-4H3
InChIKeyLHPRELKYKCKBAI-UHFFFAOYSA-N
MW563.39 g/mol
LogP4.18
Rot. Bonds8

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

N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide (PubChem CID 22139496) has the molecular formula C24H26IN3O5 and a molecular weight of 563.39 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide
PubChem CID22139496
Molecular FormulaC24H26IN3O5
Molecular Weight563.39 g/mol
Exact Mass563.09
IUPAC NameN-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide
SMILESCOc1cc(I)c(C(=O)N(CCCN(C)C)c2ccnc3cc4c(cc23)OCO4)cc1OC
InChIInChI=1S/C24H26IN3O5/c1-27(2)8-5-9-28(24(29)15-10-20(30-3)21(31-4)12-17(15)25)19-6-7-26-18-13-23-22(11-16(18)19)32-14-33-23/h6-7,10-13H,5,8-9,14H2,1-4H3
InChIKeyLHPRELKYKCKBAI-UHFFFAOYSA-N
XLogP4.18
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.39
LogP ≤ 54.18
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-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide (CID 22139496) is N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide is COc1cc(I)c(C(=O)N(CCCN(C)C)c2ccnc3cc4c(cc23)OCO4)cc1OC.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide?
The InChIKey is LHPRELKYKCKBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26IN3O5/c1-27(2)8-5-9-28(24(29)15-10-20(30-3)21(31-4)12-17(15)25)19-6-7-26-18-13-23-22(11-16(18)19)32-14-33-23/h6-7,10-13H,5,8-9,14H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide?
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide has a molecular weight of 563.39 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-iodo-4,5-dimethoxybenzamide is sourced from PubChem (CID 22139496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).