4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid

About 4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid

4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid (PubChem CID 139490408) has the molecular formula C26H36N2O7 and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name	4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid
PubChem CID	139490408
Molecular Formula	C26H36N2O7
Molecular Weight	488.58 g/mol
Exact Mass	488.25
IUPAC Name	4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid
SMILES	COCCCOc1cc2c(cc1OC)-c1[nH]c(=O)c(C(=O)O)c(OCCN(C)C)c1C(C(C)C)C2
InChI	InChI=1S/C26H36N2O7/c1-15(2)17-12-16-13-20(34-10-7-9-32-5)19(33-6)14-18(16)23-21(17)24(35-11-8-28(3)4)22(26(30)31)25(29)27-23/h13-15,17H,7-12H2,1-6H3,(H,27,29)(H,30,31)
InChIKey	XLLBXAJESQZJLI-UHFFFAOYSA-N
XLogP	3.40
TPSA	110.32 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid?

The IUPAC name of 4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid (CID 139490408) is 4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid.

What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid?

The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid is COCCCOc1cc2c(cc1OC)-c1[nH]c(=O)c(C(=O)O)c(OCCN(C)C)c1C(C(C)C)C2.

What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid?

The InChIKey is XLLBXAJESQZJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O7/c1-15(2)17-12-16-13-20(34-10-7-9-32-5)19(33-6)14-18(16)23-21(17)24(35-11-8-28(3)4)22(26(30)31)25(29)27-23/h13-15,17H,7-12H2,1-6H3,(H,27,29)(H,30,31).

What are the key properties of 4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid?

4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid has a molecular weight of 488.58 g/mol, XLogP of 3.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid is sourced from PubChem (CID 139490408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).