12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one

C26H30N2O4S — CID 11547227

IUPAC12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
SMILESCCCCC12c3[nH]c4cc(OC)c(OC)cc4c3CCN1C(=O)CCC2C(=O)c1cccs1
InChIInChI=1S/C26H30N2O4S/c1-4-5-11-26-18(24(30)22-7-6-13-33-22)8-9-23(29)28(26)12-10-16-17-14-20(31-2)21(32-3)15-19(17)27-25(16)26/h6-7,13-15,18,27H,4-5,8-12H2,1-3H3
InChIKeySEQXZLBNCRYFIY-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.31
Rot. Bonds7

About 12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one

12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one (PubChem CID 11547227) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one.

Molecular Properties

Compound Name12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
PubChem CID11547227
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
SMILESCCCCC12c3[nH]c4cc(OC)c(OC)cc4c3CCN1C(=O)CCC2C(=O)c1cccs1
InChIInChI=1S/C26H30N2O4S/c1-4-5-11-26-18(24(30)22-7-6-13-33-22)8-9-23(29)28(26)12-10-16-17-14-20(31-2)21(32-3)15-19(17)27-25(16)26/h6-7,13-15,18,27H,4-5,8-12H2,1-3H3
InChIKeySEQXZLBNCRYFIY-UHFFFAOYSA-N
XLogP5.31
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one with MolForge

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Related Compounds

(1R,3S,12bS)-12b-butyl-3-methyl-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 122410982
ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 101256710
1-[1'-butyl-1'-(dimethylamino)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-cyclohexane]-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 59198543
(12bR)-12b-butyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 23874775
(11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
CID 135055322
methyl (1S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166865075
methyl 17-ethyl-14-hydroxy-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 75048817
cyclobutyl-(6-methoxy-2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)methanone
CID 110197664
(5S,6R)-1-butyl-6-(4-methoxyphenyl)-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]piperidin-2-one
CID 39951634
ethyl 6,7-dimethoxy-15-(4-methoxybutyl)-17-methyl-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166865074
(2S)-13-methoxy-4-(2-methoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 6576185
2-(2-methoxyphenoxy)-1-[4-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
CID 110394378

Frequently Asked Questions

What is the IUPAC name of 12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one?
The IUPAC name of 12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one (CID 11547227) is 12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one.
What is the SMILES notation for 12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one?
The canonical SMILES for 12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one is CCCCC12c3[nH]c4cc(OC)c(OC)cc4c3CCN1C(=O)CCC2C(=O)c1cccs1.
What is the InChIKey of 12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one?
The InChIKey is SEQXZLBNCRYFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-4-5-11-26-18(24(30)22-7-6-13-33-22)8-9-23(29)28(26)12-10-16-17-14-20(31-2)21(32-3)15-19(17)27-25(16)26/h6-7,13-15,18,27H,4-5,8-12H2,1-3H3.
What are the key properties of 12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one?
12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one has a molecular weight of 466.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one is sourced from PubChem (CID 11547227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).