6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride

C19H22ClNO4 — CID 142732991

IUPAC6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride
SMILESCOc1ccc2c(c1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2.Cl
InChIInChI=1S/C19H21NO4.ClH/c1-19(2,3)17-7-11-5-6-12(24-4)8-13(11)15-9-16(21)14(18(22)23)10-20(15)17;/h5-6,8-10,17H,7H2,1-4H3,(H,22,23);1H
InChIKeyHNJDBXHHHJYQKI-UHFFFAOYSA-N
MW363.84 g/mol
LogP3.79
Rot. Bonds2

About 6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride

6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride (PubChem CID 142732991) has the molecular formula C19H22ClNO4 and a molecular weight of 363.84 g/mol. Its IUPAC name is 6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride
PubChem CID142732991
Molecular FormulaC19H22ClNO4
Molecular Weight363.84 g/mol
Exact Mass363.12
IUPAC Name6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride
SMILESCOc1ccc2c(c1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2.Cl
InChIInChI=1S/C19H21NO4.ClH/c1-19(2,3)17-7-11-5-6-12(24-4)8-13(11)15-9-16(21)14(18(22)23)10-20(15)17;/h5-6,8-10,17H,7H2,1-4H3,(H,22,23);1H
InChIKeyHNJDBXHHHJYQKI-UHFFFAOYSA-N
XLogP3.79
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6S)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142624528
(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
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
18-tert-butyl-6-methyl-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
CID 146918129
6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142400981
6-tert-butyl-10-methoxy-9-(3-methylsulfonylpropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251799
6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 156689957
9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118252085
6-tert-butyl-10-(4-cyclopropyloxyphenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328964
6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 135228548
6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 135228510
6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 144895159

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride?
The IUPAC name of 6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride (CID 142732991) is 6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride is COc1ccc2c(c1)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2.Cl.
What is the InChIKey of 6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride?
The InChIKey is HNJDBXHHHJYQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4.ClH/c1-19(2,3)17-7-11-5-6-12(24-4)8-13(11)15-9-16(21)14(18(22)23)10-20(15)17;/h5-6,8-10,17H,7H2,1-4H3,(H,22,23);1H.
What are the key properties of 6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride?
6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride has a molecular weight of 363.84 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 142732991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).