methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate

C21H22N2O4 — CID 72792886

IUPACmethyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
SMILESC/C=C(/C=O)[C@@H]1C[C@H]2c3[nH]c4ccc(O)cc4c3CCN2C=C1C(=O)OC
InChIInChI=1S/C21H22N2O4/c1-3-12(11-24)15-9-19-20-14(16-8-13(25)4-5-18(16)22-20)6-7-23(19)10-17(15)21(26)27-2/h3-5,8,10-11,15,19,22,25H,6-7,9H2,1-2H3/b12-3-/t15-,19-/m0/s1
InChIKeyMQVIKCNEQLUJFY-URRNLUPCSA-N
MW366.42 g/mol
LogP2.99
Rot. Bonds3

About methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate

methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate (PubChem CID 72792886) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
PubChem CID72792886
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
SMILESC/C=C(/C=O)[C@@H]1C[C@H]2c3[nH]c4ccc(O)cc4c3CCN2C=C1C(=O)OC
InChIInChI=1S/C21H22N2O4/c1-3-12(11-24)15-9-19-20-14(16-8-13(25)4-5-18(16)22-20)6-7-23(19)10-17(15)21(26)27-2/h3-5,8,10-11,15,19,22,25H,6-7,9H2,1-2H3/b12-3-/t15-,19-/m0/s1
InChIKeyMQVIKCNEQLUJFY-URRNLUPCSA-N
XLogP2.99
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate with MolForge

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Related Compounds

methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 14104936
methyl (2S,3S,4R,5S)-5,16-dihydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate
CID 138502071
methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 102097540
methyl 2-(1-hydroxybutan-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 624665
methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
CID 57410768
1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-ol
CID 45097462
dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate
CID 10970571
2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate
CID 15161606
methyl (2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate
CID 138502045
methyl (1S,12S,13R,14S)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 163074525
methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate
CID 163117096
methyl (1S,16S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 46940630

Frequently Asked Questions

What is the IUPAC name of methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate?
The IUPAC name of methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate (CID 72792886) is methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate.
What is the SMILES notation for methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate?
The canonical SMILES for methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate is C/C=C(/C=O)[C@@H]1C[C@H]2c3[nH]c4ccc(O)cc4c3CCN2C=C1C(=O)OC.
What is the InChIKey of methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate?
The InChIKey is MQVIKCNEQLUJFY-URRNLUPCSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-12(11-24)15-9-19-20-14(16-8-13(25)4-5-18(16)22-20)6-7-23(19)10-17(15)21(26)27-2/h3-5,8,10-11,15,19,22,25H,6-7,9H2,1-2H3/b12-3-/t15-,19-/m0/s1.
What are the key properties of methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate?
methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate is sourced from PubChem (CID 72792886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).