3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one

C26H29N3O2 — CID 135228907

IUPAC3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCCc1cc2c(cc1-c1cnc(C)nc1)CC(C(C)(C)C)n1cc(C(C)=O)c(=O)cc1-2
InChIInChI=1S/C26H29N3O2/c1-7-17-8-21-18(9-20(17)19-12-27-16(3)28-13-19)10-25(26(4,5)6)29-14-22(15(2)30)24(31)11-23(21)29/h8-9,11-14,25H,7,10H2,1-6H3
InChIKeyJQYPEXRIJNEISP-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.19
Rot. Bonds3

About 3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one

3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 135228907) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID135228907
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCCc1cc2c(cc1-c1cnc(C)nc1)CC(C(C)(C)C)n1cc(C(C)=O)c(=O)cc1-2
InChIInChI=1S/C26H29N3O2/c1-7-17-8-21-18(9-20(17)19-12-27-16(3)28-13-19)10-25(26(4,5)6)29-14-22(15(2)30)24(31)11-23(21)29/h8-9,11-14,25H,7,10H2,1-6H3
InChIKeyJQYPEXRIJNEISP-UHFFFAOYSA-N
XLogP5.19
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one with MolForge

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Related Compounds

3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135228758
ethyl 18-tert-butyl-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 139462232
6-tert-butyl-9-(2,5-dimethylpyrazol-3-yl)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142400981
18-tert-butyl-6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid;ethyl 18-tert-butyl-6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 157075504
(6S)-6-tert-butyl-9-(2-cyclopropylethynyl)-10-(hydroxymethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 153294670
ethyl (6S)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142624528
6-tert-butyl-9-[6-(cyclobutylamino)-3-pyridinyl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 135228548
6-tert-butyl-9-[1-(3,3-dihydroxypropyl)pyrazol-4-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146589200
ethyl 6-tert-butyl-10-methoxy-9-[2-(methylcarbamoyl)-1,3-thiazol-5-yl]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 154635787
18-tert-butyl-6-methyl-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
CID 146918129
ethyl 9-(5-acetamidopentoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118252044
ethyl 6-tert-butyl-9-(4-hydroxybut-2-ynoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118252023

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one (CID 135228907) is 3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one is CCc1cc2c(cc1-c1cnc(C)nc1)CC(C(C)(C)C)n1cc(C(C)=O)c(=O)cc1-2.
What is the InChIKey of 3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is JQYPEXRIJNEISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-7-17-8-21-18(9-20(17)19-12-27-16(3)28-13-19)10-25(26(4,5)6)29-14-22(15(2)30)24(31)11-23(21)29/h8-9,11-14,25H,7,10H2,1-6H3.
What are the key properties of 3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one?
3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 415.54 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-tert-butyl-10-ethyl-9-(2-methylpyrimidin-5-yl)-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 135228907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).