6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C28H30FNO5 — CID 139328831

IUPAC6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1ccc(F)cc1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2
InChIInChI=1S/C28H30FNO5/c1-28(2,3)26-13-18-12-25(35-11-5-10-34-4)21(17-6-8-19(29)9-7-17)14-20(18)23-15-24(31)22(27(32)33)16-30(23)26/h6-9,12,14-16,26H,5,10-11,13H2,1-4H3,(H,32,33)
InChIKeyKWWYJGCTCZQDKM-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.58
Rot. Bonds7

About 6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 139328831) has the molecular formula C28H30FNO5 and a molecular weight of 479.55 g/mol. Its IUPAC name is 6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID139328831
Molecular FormulaC28H30FNO5
Molecular Weight479.55 g/mol
Exact Mass479.21
IUPAC Name6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1ccc(F)cc1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2
InChIInChI=1S/C28H30FNO5/c1-28(2,3)26-13-18-12-25(35-11-5-10-34-4)21(17-6-8-19(29)9-7-17)14-20(18)23-15-24(31)22(27(32)33)16-30(23)26/h6-9,12,14-16,26H,5,10-11,13H2,1-4H3,(H,32,33)
InChIKeyKWWYJGCTCZQDKM-UHFFFAOYSA-N
XLogP5.58
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328767
(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
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328846
6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328667
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
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142624576
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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 139328831) is 6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1-c1ccc(F)cc1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is KWWYJGCTCZQDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO5/c1-28(2,3)26-13-18-12-25(35-11-5-10-34-4)21(17-6-8-19(29)9-7-17)14-20(18)23-15-24(31)22(27(32)33)16-30(23)26/h6-9,12,14-16,26H,5,10-11,13H2,1-4H3,(H,32,33).
What are the key properties of 6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 479.55 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 139328831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).