(4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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

C40H40N4O2+2 — CID 636885

IUPAC(4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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
SMILESCCc1c[n+]2ccc3c([nH]c4cccc(OC)c43)c2cc1C1=CN2c3ccccc3[C@@]34CC[N@@+]5(C)CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45
InChIInChI=1S/C40H39N4O2/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/h5-13,15,18,20-21,27,34,36,38-39H,4,14,16-17,19,22H2,1-3H3/q+1/p+1/t27-,34-,36-,38-,39-,40+,44-/m0/s1
InChIKeyYPRVNVFJGQUFKN-HCXZYGGOSA-O
MW608.79 g/mol
LogP6.31
Rot. Bonds3

About (4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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

(4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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 (PubChem CID 636885) has the molecular formula C40H40N4O2+2 and a molecular weight of 608.79 g/mol. Its IUPAC name is (4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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.

Molecular Properties

Compound Name(4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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
PubChem CID636885
Molecular FormulaC40H40N4O2+2
Molecular Weight608.79 g/mol
Exact Mass608.31
IUPAC Name(4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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
SMILESCCc1c[n+]2ccc3c([nH]c4cccc(OC)c43)c2cc1C1=CN2c3ccccc3[C@@]34CC[N@@+]5(C)CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45
InChIInChI=1S/C40H39N4O2/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/h5-13,15,18,20-21,27,34,36,38-39H,4,14,16-17,19,22H2,1-3H3/q+1/p+1/t27-,34-,36-,38-,39-,40+,44-/m0/s1
InChIKeyYPRVNVFJGQUFKN-HCXZYGGOSA-O
XLogP6.31
TPSA41.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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?
The IUPAC name of (4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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 (CID 636885) is (4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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.
What is the SMILES notation for (4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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?
The canonical SMILES for (4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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 is CCc1c[n+]2ccc3c([nH]c4cccc(OC)c43)c2cc1C1=CN2c3ccccc3[C@@]34CC[N@@+]5(C)CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45.
What is the InChIKey of (4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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?
The InChIKey is YPRVNVFJGQUFKN-HCXZYGGOSA-O. The full InChI is InChI=1S/C40H39N4O2/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/h5-13,15,18,20-21,27,34,36,38-39H,4,14,16-17,19,22H2,1-3H3/q+1/p+1/t27-,34-,36-,38-,39-,40+,44-/m0/s1.
What are the key properties of (4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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?
(4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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 has a molecular weight of 608.79 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,6S,8aS,13aS,15aR,15bR)-15-(3-ethyl-8-methoxy-12H-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 is sourced from PubChem (CID 636885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).