6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C25H28N2O6 — CID 139328667

IUPAC6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1cnco1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2
InChIInChI=1S/C25H28N2O6/c1-25(2,3)23-9-15-8-21(32-7-5-6-31-4)17(22-12-26-14-33-22)10-16(15)19-11-20(28)18(24(29)30)13-27(19)23/h8,10-14,23H,5-7,9H2,1-4H3,(H,29,30)
InChIKeyGGOWIPGRUFIIOO-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.43
Rot. Bonds7

About 6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 139328667) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID139328667
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1cnco1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2
InChIInChI=1S/C25H28N2O6/c1-25(2,3)23-9-15-8-21(32-7-5-6-31-4)17(22-12-26-14-33-22)10-16(15)19-11-20(28)18(24(29)30)13-27(19)23/h8,10-14,23H,5-7,9H2,1-4H3,(H,29,30)
InChIKeyGGOWIPGRUFIIOO-UHFFFAOYSA-N
XLogP4.43
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328846
10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328994
(6S)-6-tert-butyl-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328871
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328767
6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328831
(6S)-6-tert-butyl-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328683
6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328858
6-tert-butyl-10-(4-cyclopropyloxyphenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328964
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
6-tert-butyl-10-methoxy-9-(3-methylsulfonylpropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251799
(6R)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;dihydrochloride
CID 161258201
6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 156689957

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 139328667) is 6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1-c1cnco1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is GGOWIPGRUFIIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-25(2,3)23-9-15-8-21(32-7-5-6-31-4)17(22-12-26-14-33-22)10-16(15)19-11-20(28)18(24(29)30)13-27(19)23/h8,10-14,23H,5-7,9H2,1-4H3,(H,29,30).
What are the key properties of 6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 139328667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).