8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane

C23H27N3O4 — CID 142624468

IUPAC8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane
SMILESCCC.CCc1c2c(cc(-c3cn[nH]c3)c1OC)-c1cc(=O)c(C(=O)O)cn1CC2
InChIInChI=1S/C20H19N3O4.C3H8/c1-3-12-13-4-5-23-10-16(20(25)26)18(24)7-17(23)15(13)6-14(19(12)27-2)11-8-21-22-9-11;1-3-2/h6-10H,3-5H2,1-2H3,(H,21,22)(H,25,26);3H2,1-2H3
InChIKeyDTRUUUYIGRGIKP-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.15
Rot. Bonds4

About 8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane

8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane (PubChem CID 142624468) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane.

Molecular Properties

Compound Name8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane
PubChem CID142624468
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane
SMILESCCC.CCc1c2c(cc(-c3cn[nH]c3)c1OC)-c1cc(=O)c(C(=O)O)cn1CC2
InChIInChI=1S/C20H19N3O4.C3H8/c1-3-12-13-4-5-23-10-16(20(25)26)18(24)7-17(23)15(13)6-14(19(12)27-2)11-8-21-22-9-11;1-3-2/h6-10H,3-5H2,1-2H3,(H,21,22)(H,25,26);3H2,1-2H3
InChIKeyDTRUUUYIGRGIKP-UHFFFAOYSA-N
XLogP4.15
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane?
The IUPAC name of 8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane (CID 142624468) is 8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane.
What is the SMILES notation for 8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane?
The canonical SMILES for 8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane is CCC.CCc1c2c(cc(-c3cn[nH]c3)c1OC)-c1cc(=O)c(C(=O)O)cn1CC2.
What is the InChIKey of 8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane?
The InChIKey is DTRUUUYIGRGIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4.C3H8/c1-3-12-13-4-5-23-10-16(20(25)26)18(24)7-17(23)15(13)6-14(19(12)27-2)11-8-21-22-9-11;1-3-2/h6-10H,3-5H2,1-2H3,(H,21,22)(H,25,26);3H2,1-2H3.
What are the key properties of 8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane?
8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane has a molecular weight of 409.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-9-methoxy-2-oxo-10-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;propane is sourced from PubChem (CID 142624468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).