(2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol

C39H47N4O2+ — CID 54583796

About (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol

(2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol (PubChem CID 54583796) has the molecular formula C39H47N4O2+ and a molecular weight of 603.83 g/mol. Its IUPAC name is (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol.

Molecular Properties

• Compound Name: (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol
• PubChem CID: 54583796
• Molecular Formula: C39H47N4O2+
• Molecular Weight: 603.83 g/mol
• Exact Mass: 603.37
• IUPAC Name: (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol
• SMILES: C/C=C1/C[N@@+]2(C)CCc3c([nH]c4ccc(O)c(C5=C[C@@]6(CC)CCCN7CCc8c(n5c5ccccc85)[C@H]76)c34)[C@H]2C[C@@H]1CCO
• InChI: InChI=1S/C39H46N4O2/c1-4-24-23-43(3)19-14-28-34-29(40-36(28)32(43)21-25(24)15-20-44)11-12-33(45)35(34)31-22-39(5-2)16-8-17-41-18-13-27-26-9-6-7-10-30(26)42(31)37(27)38(39)41/h4,6-7,9-12,22,25,32,38,40,44H,5,8,13-21,23H2,1-3H3/p+1/b24-4-/t25-,32+,38-,39+,43+/m0/s1
• InChIKey: ILPBHDHHAZOYPC-RBBMVLDQSA-O
• XLogP: 7.21
• TPSA: 64.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.83
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol?

The IUPAC name of (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol (CID 54583796) is (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol.

What is the SMILES notation for (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol?

The canonical SMILES for (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol is C/C=C1/C[N@@+]2(C)CCc3c([nH]c4ccc(O)c(C5=C[C@@]6(CC)CCCN7CCc8c(n5c5ccccc85)[C@H]76)c34)[C@H]2C[C@@H]1CCO.

What is the InChIKey of (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol?

The InChIKey is ILPBHDHHAZOYPC-RBBMVLDQSA-O. The full InChI is InChI=1S/C39H46N4O2/c1-4-24-23-43(3)19-14-28-34-29(40-36(28)32(43)21-25(24)15-20-44)11-12-33(45)35(34)31-22-39(5-2)16-8-17-41-18-13-27-26-9-6-7-10-30(26)42(31)37(27)38(39)41/h4,6-7,9-12,22,25,32,38,40,44H,5,8,13-21,23H2,1-3H3/p+1/b24-4-/t25-,32+,38-,39+,43+/m0/s1.

What are the key properties of (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol?

(2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol has a molecular weight of 603.83 g/mol, XLogP of 7.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3E,5R,12bR)-8-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-ethylidene-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-9-ol is sourced from PubChem (CID 54583796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).