(4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride

C40H42Cl2N4O2 — CID 11802688

IUPAC(4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride
SMILESCCc1c[n+]2c(cc1C1=CN3c4ccccc4[C@@]45CC[N+]6(C)CC7=CCO[C@@H]1[C@@H]([C@H]34)[C@H]7C[C@@H]56)-c1[nH]c3cccc(OC)c3c1CC2.[Cl-].[Cl-]
InChIInChI=1S/C40H41N4O2.2ClH/c1-4-23-20-42-15-12-25-35-30(9-7-11-33(35)45-3)41-37(25)32(42)18-26(23)28-21-43-31-10-6-5-8-29(31)40-14-16-44(2)22-24-13-17-46-38(28)36(39(40)43)27(24)19-34(40)44;;/h5-11,13,18,20-21,27,34,36,38-39H,4,12,14-17,19,22H2,1-3H3;2*1H/q+1;;/p-1/t27-,34-,36-,38-,39-,40+,44?;;/m0../s1
InChIKeyZOQZMDXDYBAHPK-CZJFRNDDSA-M
MW681.71 g/mol
LogP-0.07
Rot. Bonds3

About (4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride

(4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride (PubChem CID 11802688) has the molecular formula C40H42Cl2N4O2 and a molecular weight of 681.71 g/mol. Its IUPAC name is (4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride.

Molecular Properties

Compound Name(4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride
PubChem CID11802688
Molecular FormulaC40H42Cl2N4O2
Molecular Weight681.71 g/mol
Exact Mass680.27
IUPAC Name(4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride
SMILESCCc1c[n+]2c(cc1C1=CN3c4ccccc4[C@@]45CC[N+]6(C)CC7=CCO[C@@H]1[C@@H]([C@H]34)[C@H]7C[C@@H]56)-c1[nH]c3cccc(OC)c3c1CC2.[Cl-].[Cl-]
InChIInChI=1S/C40H41N4O2.2ClH/c1-4-23-20-42-15-12-25-35-30(9-7-11-33(35)45-3)41-37(25)32(42)18-26(23)28-21-43-31-10-6-5-8-29(31)40-14-16-44(2)22-24-13-17-46-38(28)36(39(40)43)27(24)19-34(40)44;;/h5-11,13,18,20-21,27,34,36,38-39H,4,12,14-17,19,22H2,1-3H3;2*1H/q+1;;/p-1/t27-,34-,36-,38-,39-,40+,44?;;/m0../s1
InChIKeyZOQZMDXDYBAHPK-CZJFRNDDSA-M
XLogP-0.07
TPSA41.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.71
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride?
The IUPAC name of (4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride (CID 11802688) is (4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride.
What is the SMILES notation for (4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride?
The canonical SMILES for (4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride is CCc1c[n+]2c(cc1C1=CN3c4ccccc4[C@@]45CC[N+]6(C)CC7=CCO[C@@H]1[C@@H]([C@H]34)[C@H]7C[C@@H]56)-c1[nH]c3cccc(OC)c3c1CC2.[Cl-].[Cl-].
What is the InChIKey of (4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride?
The InChIKey is ZOQZMDXDYBAHPK-CZJFRNDDSA-M. The full InChI is InChI=1S/C40H41N4O2.2ClH/c1-4-23-20-42-15-12-25-35-30(9-7-11-33(35)45-3)41-37(25)32(42)18-26(23)28-21-43-31-10-6-5-8-29(31)40-14-16-44(2)22-24-13-17-46-38(28)36(39(40)43)27(24)19-34(40)44;;/h5-11,13,18,20-21,27,34,36,38-39H,4,12,14-17,19,22H2,1-3H3;2*1H/q+1;;/p-1/t27-,34-,36-,38-,39-,40+,44?;;/m0../s1.
What are the key properties of (4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride?
(4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride has a molecular weight of 681.71 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-6-methyl-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]quinolin-6-ium dichloride is sourced from PubChem (CID 11802688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).