(4aR,5aS,8aR,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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

C38H38N4O — CID 163180276

IUPAC(4aR,5aS,8aR,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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
SMILESCCC1=C(C2=CN3c4ccccc4[C@@]45CCN6CC7=CCO[C@@H]2[C@@H]([C@H]34)[C@H]7C[C@H]65)C=C2c3[nH]c4ccccc4c3CCN2C1
InChIInChI=1S/C38H38N4O/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/h3-10,12,17,21,27,33-34,36-37,39H,2,11,13-16,18-20H2,1H3/t27-,33-,34-,36-,37-,38+/m0/s1
InChIKeyYVNGXQJNQCCHDU-OARVIWODSA-N
MW566.75 g/mol
LogP6.16
Rot. Bonds2

About (4aR,5aS,8aR,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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 163180276) has the molecular formula C38H38N4O and a molecular weight of 566.75 g/mol. Its IUPAC name is (4aR,5aS,8aR,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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 CID163180276
Molecular FormulaC38H38N4O
Molecular Weight566.75 g/mol
Exact Mass566.30
IUPAC Name(4aR,5aS,8aR,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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
SMILESCCC1=C(C2=CN3c4ccccc4[C@@]45CCN6CC7=CCO[C@@H]2[C@@H]([C@H]34)[C@H]7C[C@H]65)C=C2c3[nH]c4ccccc4c3CCN2C1
InChIInChI=1S/C38H38N4O/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/h3-10,12,17,21,27,33-34,36-37,39H,2,11,13-16,18-20H2,1H3/t27-,33-,34-,36-,37-,38+/m0/s1
InChIKeyYVNGXQJNQCCHDU-OARVIWODSA-N
XLogP6.16
TPSA34.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,5aS,8aR,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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

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

Launch Full Analysis

Related Compounds

(4aR,5aS,8aS,13aR,15aS,15bS)-15-[(2S,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 171319334
(1R,11S,12R,13R,14E,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
CID 5470732
(4aR,5aS,8aR,13aS,15Z,15aR,15bR)-15-hydroxyimino-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-14-one;hydrochloride
CID 56841841
1-[(4R,12S,13S,14S,19S,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone
CID 98389816
(4aS,8aR,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 134814445
(4aS,5aS,8aS,13aR,15aR,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 162987396
(4aS,5aR,8aS,13aS,15aS,15bS)-15-[(4-methylphenyl)methylidene]-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-14-one
CID 162869854
(4aR,5aS,8aR,13aR,15E,15aR,15bR)-15-[(4-methylphenyl)methylidene]-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-14-one
CID 124762880
12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one
CID 5149800
(4S,12S,14R,19R,21S)-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-ol
CID 50990044
3,11,12,14-tetrahydroyohimban
CID 11288762
15b-ethoxy-2,4a,5,5a,7,8,13a,15,15a,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 162873905

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aR,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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 163180276) is (4aR,5aS,8aR,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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 CCC1=C(C2=CN3c4ccccc4[C@@]45CCN6CC7=CCO[C@@H]2[C@@H]([C@H]34)[C@H]7C[C@H]65)C=C2c3[nH]c4ccccc4c3CCN2C1.
What is the InChIKey of (4aR,5aS,8aR,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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 YVNGXQJNQCCHDU-OARVIWODSA-N. The full InChI is InChI=1S/C38H38N4O/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/h3-10,12,17,21,27,33-34,36-37,39H,2,11,13-16,18-20H2,1H3/t27-,33-,34-,36-,37-,38+/m0/s1.
What are the key properties of (4aR,5aS,8aR,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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 566.75 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aR,13aS,15aR,15bR)-15-(3-ethyl-4,6,7,12-tetrahydroindolo[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 163180276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).