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

C24H23N3O4 — CID 146470650

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

(6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (PubChem CID 146470650) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
• PubChem CID: 146470650
• Molecular Formula: C24H23N3O4
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.17
• IUPAC Name: (6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
• SMILES: Cn1nccc1-c1cccc2c3c(oc12)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C3
• InChI: InChI=1S/C24H23N3O4/c1-24(2,3)20-10-15-13-6-5-7-14(17-8-9-25-26(17)4)21(13)31-22(15)18-11-19(28)16(23(29)30)12-27(18)20/h5-9,11-12,20H,10H2,1-4H3,(H,29,30)/t20-/m0/s1
• InChIKey: VVIFJBNYEJBZMS-FQEVSTJZSA-N
• XLogP: 4.50
• TPSA: 90.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?

The IUPAC name of (6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid (CID 146470650) is (6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid.

What is the SMILES notation for (6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?

The canonical SMILES for (6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is Cn1nccc1-c1cccc2c3c(oc12)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C3.

What is the InChIKey of (6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?

The InChIKey is VVIFJBNYEJBZMS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-24(2,3)20-10-15-13-6-5-7-14(17-8-9-25-26(17)4)21(13)31-22(15)18-11-19(28)16(23(29)30)12-27(18)20/h5-9,11-12,20H,10H2,1-4H3,(H,29,30)/t20-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid?

(6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-11-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 146470650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).