(4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline

C38H42N4O — CID 163185646

IUPAC(4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
SMILESCC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C1=CN2c3ccccc3[C@]34CCN5CC6=CCO[C@H]1[C@H]([C@H]6C[C@H]53)[C@@H]24
InChIInChI=1S/C38H42N4O/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23-12-16-43-36(28)34(37(38)42)27(23)18-33(38)41/h3-10,12,21-22,26-27,32-34,36-37,39H,2,11,13-20H2,1H3/t22-,26-,27-,32-,33-,34-,36+,37+,38+/m0/s1
InChIKeyUQQBZCDWWWIDMS-JBICJCQHSA-N
MW570.78 g/mol
LogP6.19
Rot. Bonds2

About (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline

(4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline (PubChem CID 163185646) has the molecular formula C38H42N4O and a molecular weight of 570.78 g/mol. Its IUPAC name is (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline.

Molecular Properties

Compound Name(4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
PubChem CID163185646
Molecular FormulaC38H42N4O
Molecular Weight570.78 g/mol
Exact Mass570.34
IUPAC Name(4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
SMILESCC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C1=CN2c3ccccc3[C@]34CCN5CC6=CCO[C@H]1[C@H]([C@H]6C[C@H]53)[C@@H]24
InChIInChI=1S/C38H42N4O/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23-12-16-43-36(28)34(37(38)42)27(23)18-33(38)41/h3-10,12,21-22,26-27,32-34,36-37,39H,2,11,13-20H2,1H3/t22-,26-,27-,32-,33-,34-,36+,37+,38+/m0/s1
InChIKeyUQQBZCDWWWIDMS-JBICJCQHSA-N
XLogP6.19
TPSA34.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline with MolForge

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Related Compounds

Tetradehydrolongicaudatine Y
CID 44559870
(4aR,5aS,8aR,13aS,15aR,15bR)-15-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
CID 21628626
Tetradehydrolongicaudatine
CID 49863628
(1R,9S,12S,13S,14S,19S,21S)-14-ethyl-9-[(2S,5E,7S,8R,9S)-5-ethylidene-3,18-diazapentacyclo[9.7.0.02,7.03,9.012,17]octadeca-1(11),12,14,16-tetraen-8-yl]-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene
CID 137636206
Geissospermine
CID 90478935
longicaudatine F
CID 44559869
(4S,4aR,13bS,14aS)-2-cyclohexyl-1,4-dimethyl-2,4,4a,5,7,8,13,13b,14,14a-decahydro-1H-indolo[2,3-a][1,3]oxazino[5,4-g]quinolizine
CID 51361018
Longicautadine
CID 5478042
Guiaflavine
CID 11802688
methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl]acetate
CID 5281401
Geissolosimine
CID 71594126
methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate
CID 5088913

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline?
The IUPAC name of (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline (CID 163185646) is (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline.
What is the SMILES notation for (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline?
The canonical SMILES for (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline is CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C1=CN2c3ccccc3[C@]34CCN5CC6=CCO[C@H]1[C@H]([C@H]6C[C@H]53)[C@@H]24.
What is the InChIKey of (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline?
The InChIKey is UQQBZCDWWWIDMS-JBICJCQHSA-N. The full InChI is InChI=1S/C38H42N4O/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23-12-16-43-36(28)34(37(38)42)27(23)18-33(38)41/h3-10,12,21-22,26-27,32-34,36-37,39H,2,11,13-20H2,1H3/t22-,26-,27-,32-,33-,34-,36+,37+,38+/m0/s1.
What are the key properties of (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline?
(4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline has a molecular weight of 570.78 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline is sourced from PubChem (CID 163185646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).