(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

C23H23N3O4 — CID 139328975

IUPAC(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
SMILESCC(C)(C)[C@@H]1Cc2c(cc(-c3ccn[nH]3)c3c2CCO3)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H23N3O4/c1-23(2,3)20-9-13-12-5-7-30-21(12)15(17-4-6-24-25-17)8-14(13)18-10-19(27)16(22(28)29)11-26(18)20/h4,6,8,10-11,20H,5,7,9H2,1-3H3,(H,24,25)(H,28,29)/t20-/m0/s1
InChIKeyKIJWACDGGGOMLU-FQEVSTJZSA-N
MW405.45 g/mol
LogP3.68
Rot. Bonds2

About (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

(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 (PubChem CID 139328975) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139328975
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(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
SMILESCC(C)(C)[C@@H]1Cc2c(cc(-c3ccn[nH]3)c3c2CCO3)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H23N3O4/c1-23(2,3)20-9-13-12-5-7-30-21(12)15(17-4-6-24-25-17)8-14(13)18-10-19(27)16(22(28)29)11-26(18)20/h4,6,8,10-11,20H,5,7,9H2,1-3H3,(H,24,25)(H,28,29)/t20-/m0/s1
InChIKeyKIJWACDGGGOMLU-FQEVSTJZSA-N
XLogP3.68
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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)-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
(6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid
CID 157191772
(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
(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
(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
2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 142624527
(5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
CID 155471803
(5S)-5-tert-butyl-9-oxo-12-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzothiolo[5,4-a]quinolizine-8-carboxylic acid
CID 155471866
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@@H]1Cc2c(cc(-c3ccn[nH]3)c3c2CCO3)-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (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?
The InChIKey is KIJWACDGGGOMLU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-23(2,3)20-9-13-12-5-7-30-21(12)15(17-4-6-24-25-17)8-14(13)18-10-19(27)16(22(28)29)11-26(18)20/h4,6,8,10-11,20H,5,7,9H2,1-3H3,(H,24,25)(H,28,29)/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.45 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139328975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).