(6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one

C30H30N2O2 — CID 57392373

IUPAC(6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one
SMILESO=C1CCC[C@H]2c3c(c4ccccc4n3Cc3ccccc3)C[C@H](COCc3ccccc3)N12
InChIInChI=1S/C30H30N2O2/c33-29-17-9-16-28-30-26(18-24(32(28)29)21-34-20-23-12-5-2-6-13-23)25-14-7-8-15-27(25)31(30)19-22-10-3-1-4-11-22/h1-8,10-15,24,28H,9,16-21H2/t24-,28+/m1/s1
InChIKeyJMZHXWGHOOYLAI-YWEHKCAJSA-N
MW450.58 g/mol
LogP5.88
Rot. Bonds6

About (6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one

(6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one (PubChem CID 57392373) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is (6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one.

Molecular Properties

Compound Name(6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one
PubChem CID57392373
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name(6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one
SMILESO=C1CCC[C@H]2c3c(c4ccccc4n3Cc3ccccc3)C[C@H](COCc3ccccc3)N12
InChIInChI=1S/C30H30N2O2/c33-29-17-9-16-28-30-26(18-24(32(28)29)21-34-20-23-12-5-2-6-13-23)25-14-7-8-15-27(25)31(30)19-22-10-3-1-4-11-22/h1-8,10-15,24,28H,9,16-21H2/t24-,28+/m1/s1
InChIKeyJMZHXWGHOOYLAI-YWEHKCAJSA-N
XLogP5.88
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one?
The IUPAC name of (6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one (CID 57392373) is (6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one.
What is the SMILES notation for (6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one?
The canonical SMILES for (6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one is O=C1CCC[C@H]2c3c(c4ccccc4n3Cc3ccccc3)C[C@H](COCc3ccccc3)N12.
What is the InChIKey of (6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one?
The InChIKey is JMZHXWGHOOYLAI-YWEHKCAJSA-N. The full InChI is InChI=1S/C30H30N2O2/c33-29-17-9-16-28-30-26(18-24(32(28)29)21-34-20-23-12-5-2-6-13-23)25-14-7-8-15-27(25)31(30)19-22-10-3-1-4-11-22/h1-8,10-15,24,28H,9,16-21H2/t24-,28+/m1/s1.
What are the key properties of (6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one?
(6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one has a molecular weight of 450.58 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,12bS)-12-benzyl-6-(phenylmethoxymethyl)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4-one is sourced from PubChem (CID 57392373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).