(6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid

C21H23NO5 — CID 153411345

IUPAC(6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
SMILESCc1cc2c(c3c1OCCO3)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C21H23NO5/c1-11-7-12-13(19-18(11)26-5-6-27-19)8-17(21(2,3)4)22-10-14(20(24)25)16(23)9-15(12)22/h7,9-10,17H,5-6,8H2,1-4H3,(H,24,25)/t17-/m0/s1
InChIKeyYEOSZIFNVZEHCQ-KRWDZBQOSA-N
MW369.42 g/mol
LogP3.44
Rot. Bonds1

About (6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid

(6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid (PubChem CID 153411345) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
PubChem CID153411345
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
SMILESCc1cc2c(c3c1OCCO3)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C21H23NO5/c1-11-7-12-13(19-18(11)26-5-6-27-19)8-17(21(2,3)4)22-10-14(20(24)25)16(23)9-15(12)22/h7,9-10,17H,5-6,8H2,1-4H3,(H,24,25)/t17-/m0/s1
InChIKeyYEOSZIFNVZEHCQ-KRWDZBQOSA-N
XLogP3.44
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid with MolForge

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Related Compounds

(5S)-5-tert-butyl-12-methyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 153411344
(6S)-6-tert-butyl-13-cyclononyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
CID 139342123
(6S)-6-tert-butyl-11-fluoro-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
CID 153411346
(5S)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328741
5-tert-butyl-9-oxo-12-pyrrolidin-1-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139336179
(5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328891
(5S)-5-tert-butyl-9-oxo-12-(1H-pyrazol-5-yl)-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328975
(5S)-5-tert-butyl-12-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328902
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
(5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 155472006
(5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
CID 155471803
(5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid
CID 155471737

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid?
The IUPAC name of (6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid (CID 153411345) is (6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid.
What is the SMILES notation for (6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid?
The canonical SMILES for (6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid is Cc1cc2c(c3c1OCCO3)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of (6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid?
The InChIKey is YEOSZIFNVZEHCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO5/c1-11-7-12-13(19-18(11)26-5-6-27-19)8-17(21(2,3)4)22-10-14(20(24)25)16(23)9-15(12)22/h7,9-10,17H,5-6,8H2,1-4H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid?
(6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid is sourced from PubChem (CID 153411345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).