(2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol

C30H34N4O — CID 3084873

IUPAC(2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol
SMILESC=C[C@H]1CN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C
InChIInChI=1S/C30H34N4O/c1-3-18-17-34-13-11-23-24-16-20(35)8-9-26(24)32-30(23)28(34)15-19(18)14-27-29-22(10-12-33(27)2)21-6-4-5-7-25(21)31-29/h3-9,16,18-19,27-28,31-32,35H,1,10-15,17H2,2H3/t18-,19-,27-,28-/m0/s1
InChIKeyQYONROBEKPAESK-HVYZTVOGSA-N
MW466.63 g/mol
LogP5.70
Rot. Bonds3

About (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol

(2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol (PubChem CID 3084873) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol.

Molecular Properties

Compound Name(2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol
PubChem CID3084873
Molecular FormulaC30H34N4O
Molecular Weight466.63 g/mol
Exact Mass466.27
IUPAC Name(2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol
SMILESC=C[C@H]1CN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C
InChIInChI=1S/C30H34N4O/c1-3-18-17-34-13-11-23-24-16-20(35)8-9-26(24)32-30(23)28(34)15-19(18)14-27-29-22(10-12-33(27)2)21-6-4-5-7-25(21)31-29/h3-9,16,18-19,27-28,31-32,35H,1,10-15,17H2,2H3/t18-,19-,27-,28-/m0/s1
InChIKeyQYONROBEKPAESK-HVYZTVOGSA-N
XLogP5.70
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol?
The IUPAC name of (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol (CID 3084873) is (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol.
What is the SMILES notation for (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol?
The canonical SMILES for (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol is C=C[C@H]1CN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C.
What is the InChIKey of (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol?
The InChIKey is QYONROBEKPAESK-HVYZTVOGSA-N. The full InChI is InChI=1S/C30H34N4O/c1-3-18-17-34-13-11-23-24-16-20(35)8-9-26(24)32-30(23)28(34)15-19(18)14-27-29-22(10-12-33(27)2)21-6-4-5-7-25(21)31-29/h3-9,16,18-19,27-28,31-32,35H,1,10-15,17H2,2H3/t18-,19-,27-,28-/m0/s1.
What are the key properties of (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol?
(2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol has a molecular weight of 466.63 g/mol, XLogP of 5.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-ol is sourced from PubChem (CID 3084873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).