(6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid

C24H23N3O3 — CID 157191772

IUPAC(6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1CC2=C(Cc3c2cccc3-c2ccn[nH]2)c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H23N3O3/c1-24(2,3)22-10-16-13-5-4-6-14(19-7-8-25-26-19)15(13)9-17(16)20-11-21(28)18(23(29)30)12-27(20)22/h4-8,11-12,22H,9-10H2,1-3H3,(H,25,26)(H,29,30)/t22-/m0/s1
InChIKeyAPTWZJGTXNTNSO-QFIPXVFZSA-N
MW401.47 g/mol
LogP4.39
Rot. Bonds2

About (6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid

(6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid (PubChem CID 157191772) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid
PubChem CID157191772
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1CC2=C(Cc3c2cccc3-c2ccn[nH]2)c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H23N3O3/c1-24(2,3)22-10-16-13-5-4-6-14(19-7-8-25-26-19)15(13)9-17(16)20-11-21(28)18(23(29)30)12-27(20)22/h4-8,11-12,22H,9-10H2,1-3H3,(H,25,26)(H,29,30)/t22-/m0/s1
InChIKeyAPTWZJGTXNTNSO-QFIPXVFZSA-N
XLogP4.39
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid?
The IUPAC name of (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) is (6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid is CC(C)(C)[C@@H]1CC2=C(Cc3c2cccc3-c2ccn[nH]2)c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid?
The InChIKey is APTWZJGTXNTNSO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-24(2,3)22-10-16-13-5-4-6-14(19-7-8-25-26-19)15(13)9-17(16)20-11-21(28)18(23(29)30)12-27(20)22/h4-8,11-12,22H,9-10H2,1-3H3,(H,25,26)(H,29,30)/t22-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid?
(6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid has a molecular weight of 401.47 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-oxo-11-(1H-pyrazol-5-yl)-7,12-dihydro-6H-indeno[2,1-a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 157191772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).