(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine

C39H46N4 — CID 101208726

IUPAC(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
SMILESC/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C1CCC([C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C/C2=C\C)C1
InChIInChI=1S/C39H46N4/c1-3-24-22-42-17-15-30-28-9-5-7-11-34(28)40-38(30)36(42)20-32(24)26-13-14-27(19-26)33-21-37-39-31(16-18-43(37)23-25(33)4-2)29-10-6-8-12-35(29)41-39/h3-12,26-27,32-33,36-37,40-41H,13-23H2,1-2H3/b24-3+,25-4+/t26?,27?,32-,33-,36-,37-/m0/s1
InChIKeyDYCZKJGZLRZKDL-QRSVHGGBSA-N
MW570.83 g/mol
LogP8.50
Rot. Bonds2

About (2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine

(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine (PubChem CID 101208726) has the molecular formula C39H46N4 and a molecular weight of 570.83 g/mol. Its IUPAC name is (2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine.

Molecular Properties

Compound Name(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
PubChem CID101208726
Molecular FormulaC39H46N4
Molecular Weight570.83 g/mol
Exact Mass570.37
IUPAC Name(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
SMILESC/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C1CCC([C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C/C2=C\C)C1
InChIInChI=1S/C39H46N4/c1-3-24-22-42-17-15-30-28-9-5-7-11-34(28)40-38(30)36(42)20-32(24)26-13-14-27(19-26)33-21-37-39-31(16-18-43(37)23-25(33)4-2)29-10-6-8-12-35(29)41-39/h3-12,26-27,32-33,36-37,40-41H,13-23H2,1-2H3/b24-3+,25-4+/t26?,27?,32-,33-,36-,37-/m0/s1
InChIKeyDYCZKJGZLRZKDL-QRSVHGGBSA-N
XLogP8.50
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.83
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine with MolForge

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Related Compounds

2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde
CID 102317931
methyl (Z)-2-[(3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate
CID 130427206
[(1R)-1-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2-hydroxyethyl] acetate
CID 163075246
(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284
methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate
CID 10939354
[(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol
CID 95560164
[(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol
CID 11324299
17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
CID 20703681
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-16-carboxylic acid
CID 71238916

Frequently Asked Questions

What is the IUPAC name of (2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine?
The IUPAC name of (2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine (CID 101208726) is (2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine.
What is the SMILES notation for (2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine?
The canonical SMILES for (2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine is C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C1CCC([C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C/C2=C\C)C1.
What is the InChIKey of (2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine?
The InChIKey is DYCZKJGZLRZKDL-QRSVHGGBSA-N. The full InChI is InChI=1S/C39H46N4/c1-3-24-22-42-17-15-30-28-9-5-7-11-34(28)40-38(30)36(42)20-32(24)26-13-14-27(19-26)33-21-37-39-31(16-18-43(37)23-25(33)4-2)29-10-6-8-12-35(29)41-39/h3-12,26-27,32-33,36-37,40-41H,13-23H2,1-2H3/b24-3+,25-4+/t26?,27?,32-,33-,36-,37-/m0/s1.
What are the key properties of (2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine?
(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine has a molecular weight of 570.83 g/mol, XLogP of 8.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine is sourced from PubChem (CID 101208726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).