6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C28H31N3O4 — CID 135228548

IUPAC6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1-c1ccc(NC3CCC3)nc1)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C28H31N3O4/c1-28(2,3)25-11-17-10-20(16-8-9-26(29-14-16)30-18-6-5-7-18)24(35-4)12-19(17)22-13-23(32)21(27(33)34)15-31(22)25/h8-10,12-15,18,25H,5-7,11H2,1-4H3,(H,29,30)(H,33,34)
InChIKeyAUQFVIKUPLFZMV-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.39
Rot. Bonds5

About 6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 135228548) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID135228548
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOc1cc2c(cc1-c1ccc(NC3CCC3)nc1)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C28H31N3O4/c1-28(2,3)25-11-17-10-20(16-8-9-26(29-14-16)30-18-6-5-7-18)24(35-4)12-19(17)22-13-23(32)21(27(33)34)15-31(22)25/h8-10,12-15,18,25H,5-7,11H2,1-4H3,(H,29,30)(H,33,34)
InChIKeyAUQFVIKUPLFZMV-UHFFFAOYSA-N
XLogP5.39
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 135228548) is 6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COc1cc2c(cc1-c1ccc(NC3CCC3)nc1)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of 6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is AUQFVIKUPLFZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-28(2,3)25-11-17-10-20(16-8-9-26(29-14-16)30-18-6-5-7-18)24(35-4)12-19(17)22-13-23(32)21(27(33)34)15-31(22)25/h8-10,12-15,18,25H,5-7,11H2,1-4H3,(H,29,30)(H,33,34).
What are the key properties of 6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 135228548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).