(6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine

C24H28N2O — CID 57390602

IUPAC(6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
SMILESCOC[C@H]1Cc2c(n(Cc3ccccc3)c3ccccc23)[C@@H]2CCCCN12
InChIInChI=1S/C24H28N2O/c1-27-17-19-15-21-20-11-5-6-12-22(20)26(16-18-9-3-2-4-10-18)24(21)23-13-7-8-14-25(19)23/h2-6,9-12,19,23H,7-8,13-17H2,1H3/t19-,23+/m1/s1
InChIKeyKRKQCUJQNIHMQM-XXBNENTESA-N
MW360.50 g/mol
LogP4.79
Rot. Bonds4

About (6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine

(6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine (PubChem CID 57390602) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is (6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine.

Molecular Properties

Compound Name(6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
PubChem CID57390602
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name(6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
SMILESCOC[C@H]1Cc2c(n(Cc3ccccc3)c3ccccc23)[C@@H]2CCCCN12
InChIInChI=1S/C24H28N2O/c1-27-17-19-15-21-20-11-5-6-12-22(20)26(16-18-9-3-2-4-10-18)24(21)23-13-7-8-14-25(19)23/h2-6,9-12,19,23H,7-8,13-17H2,1H3/t19-,23+/m1/s1
InChIKeyKRKQCUJQNIHMQM-XXBNENTESA-N
XLogP4.79
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.79
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-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine?
The IUPAC name of (6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine (CID 57390602) is (6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine.
What is the SMILES notation for (6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine?
The canonical SMILES for (6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine is COC[C@H]1Cc2c(n(Cc3ccccc3)c3ccccc23)[C@@H]2CCCCN12.
What is the InChIKey of (6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine?
The InChIKey is KRKQCUJQNIHMQM-XXBNENTESA-N. The full InChI is InChI=1S/C24H28N2O/c1-27-17-19-15-21-20-11-5-6-12-22(20)26(16-18-9-3-2-4-10-18)24(21)23-13-7-8-14-25(19)23/h2-6,9-12,19,23H,7-8,13-17H2,1H3/t19-,23+/m1/s1.
What are the key properties of (6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine?
(6R,12bS)-12-benzyl-6-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine has a molecular weight of 360.50 g/mol, XLogP of 4.79, 4 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-(methoxymethyl)-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine is sourced from PubChem (CID 57390602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).