(5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid

C25H24N2O4 — CID 155472006

IUPAC(5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
SMILESCn1ccc(-c2cc3c(c4ccoc24)C[C@@H](C(C)(C)C)n2cc(C(=O)O)c(=O)cc2-3)c1
InChIInChI=1S/C25H24N2O4/c1-25(2,3)22-10-17-15-6-8-31-23(15)16(14-5-7-26(4)12-14)9-18(17)20-11-21(28)19(24(29)30)13-27(20)22/h5-9,11-13,22H,10H2,1-4H3,(H,29,30)/t22-/m0/s1
InChIKeyFKCLSWRBFFLTBP-QFIPXVFZSA-N
MW416.48 g/mol
LogP5.11
Rot. Bonds2

About (5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid

(5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid (PubChem CID 155472006) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
PubChem CID155472006
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
SMILESCn1ccc(-c2cc3c(c4ccoc24)C[C@@H](C(C)(C)C)n2cc(C(=O)O)c(=O)cc2-3)c1
InChIInChI=1S/C25H24N2O4/c1-25(2,3)22-10-17-15-6-8-31-23(15)16(14-5-7-26(4)12-14)9-18(17)20-11-21(28)19(24(29)30)13-27(20)22/h5-9,11-13,22H,10H2,1-4H3,(H,29,30)/t22-/m0/s1
InChIKeyFKCLSWRBFFLTBP-QFIPXVFZSA-N
XLogP5.11
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid
CID 155471737
(5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
CID 155471811
(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
(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)-12-bromo-5-tert-butyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328741
6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
CID 146470772
(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
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-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-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid
CID 155471955
(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-(1,3-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[5,4-a]quinolizine-8-carboxylic acid
CID 155471999

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The IUPAC name of (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) is (5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid.
What is the SMILES notation for (5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The canonical SMILES for (5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid is Cn1ccc(-c2cc3c(c4ccoc24)C[C@@H](C(C)(C)C)n2cc(C(=O)O)c(=O)cc2-3)c1.
What is the InChIKey of (5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The InChIKey is FKCLSWRBFFLTBP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-25(2,3)22-10-17-15-6-8-31-23(15)16(14-5-7-26(4)12-14)9-18(17)20-11-21(28)19(24(29)30)13-27(20)22/h5-9,11-13,22H,10H2,1-4H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
(5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid has a molecular weight of 416.48 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid is sourced from PubChem (CID 155472006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).