6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C21H24N4O4 — CID 135228510

IUPAC6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILES[H]/N=C/N=C(\N)c1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2
InChIInChI=1S/C21H24N4O4/c1-21(2,3)18-6-11-5-13(19(23)24-10-22)17(29-4)7-12(11)15-8-16(26)14(20(27)28)9-25(15)18/h5,7-10,18H,6H2,1-4H3,(H,27,28)(H3,22,23,24)
InChIKeyQMTMRDATTMBOCA-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.68
Rot. Bonds4

About 6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 135228510) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID135228510
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILES[H]/N=C/N=C(\N)c1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2
InChIInChI=1S/C21H24N4O4/c1-21(2,3)18-6-11-5-13(19(23)24-10-22)17(29-4)7-12(11)15-8-16(26)14(20(27)28)9-25(15)18/h5,7-10,18H,6H2,1-4H3,(H,27,28)(H3,22,23,24)
InChIKeyQMTMRDATTMBOCA-UHFFFAOYSA-N
XLogP2.68
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 154599847
(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
9,10-dimethoxy-2-oxo-6-(trifluoromethyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118252085
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 163893223
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
6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;hydrochloride
CID 142732991
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-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146589200
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-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 135228510) is 6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is [H]/N=C/N=C(\N)c1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is QMTMRDATTMBOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-21(2,3)18-6-11-5-13(19(23)24-10-22)17(29-4)7-12(11)15-8-16(26)14(20(27)28)9-25(15)18/h5,7-10,18H,6H2,1-4H3,(H,27,28)(H3,22,23,24).
What are the key properties of 6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-(N'-methanimidoylcarbamimidoyl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 135228510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).