6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid

C23H21N3O4 — CID 146470772

IUPAC6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
SMILESCC(C)(C)C1Cc2c(oc3c(-c4cn[nH]c4)cccc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H21N3O4/c1-23(2,3)19-7-15-14-6-4-5-13(12-9-24-25-10-12)20(14)30-21(15)17-8-18(27)16(22(28)29)11-26(17)19/h4-6,8-11,19H,7H2,1-3H3,(H,24,25)(H,28,29)
InChIKeyAQDPSQAXRAZORK-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.49
Rot. Bonds2

About 6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid

6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (PubChem CID 146470772) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
PubChem CID146470772
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
SMILESCC(C)(C)C1Cc2c(oc3c(-c4cn[nH]c4)cccc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H21N3O4/c1-23(2,3)19-7-15-14-6-4-5-13(12-9-24-25-10-12)20(14)30-21(15)17-8-18(27)16(22(28)29)11-26(17)19/h4-6,8-11,19H,7H2,1-3H3,(H,24,25)(H,28,29)
InChIKeyAQDPSQAXRAZORK-UHFFFAOYSA-N
XLogP4.49
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (CID 146470772) is 6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is CC(C)(C)C1Cc2c(oc3c(-c4cn[nH]c4)cccc23)-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
The InChIKey is AQDPSQAXRAZORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-23(2,3)19-7-15-14-6-4-5-13(12-9-24-25-10-12)20(14)30-21(15)17-8-18(27)16(22(28)29)11-26(17)19/h4-6,8-11,19H,7H2,1-3H3,(H,24,25)(H,28,29).
What are the key properties of 6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?
6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid has a molecular weight of 403.44 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 146470772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).