(1R,11S,12R,13R,14Z,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

C38H39N4O2+ — CID 102095941

IUPAC(1R,11S,12R,13R,14Z,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
SMILESCCc1c[n+]2c(cc1C1=CN3c4ccccc4[C@]45CCN6C/C(=C\CO)[C@H](C[C@H]64)[C@@H]([C@@H]1O)[C@H]35)-c1[nH]c3ccccc3c1CC2
InChIInChI=1S/C38H38N4O2/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)27(18-33(38)41)34(36(28)44)37(38)42/h3-10,12,17,19,21,27,33-34,36-37,43-44H,2,11,13-16,18,20H2,1H3/p+1/b23-12+/t27-,33-,34-,36+,37-,38+/m0/s1
InChIKeyQXXYTXDTJHCEMI-XRIXGUHOSA-O
MW583.76 g/mol
LogP4.73
Rot. Bonds3

About (1R,11S,12R,13R,14Z,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

(1R,11S,12R,13R,14Z,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 (PubChem CID 102095941) has the molecular formula C38H39N4O2+ and a molecular weight of 583.76 g/mol. Its IUPAC name is (1R,11S,12R,13R,14Z,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.

Molecular Properties

Compound Name(1R,11S,12R,13R,14Z,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
PubChem CID102095941
Molecular FormulaC38H39N4O2+
Molecular Weight583.76 g/mol
Exact Mass583.31
IUPAC Name(1R,11S,12R,13R,14Z,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
SMILESCCc1c[n+]2c(cc1C1=CN3c4ccccc4[C@]45CCN6C/C(=C\CO)[C@H](C[C@H]64)[C@@H]([C@@H]1O)[C@H]35)-c1[nH]c3ccccc3c1CC2
InChIInChI=1S/C38H38N4O2/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)27(18-33(38)41)34(36(28)44)37(38)42/h3-10,12,17,19,21,27,33-34,36-37,43-44H,2,11,13-16,18,20H2,1H3/p+1/b23-12+/t27-,33-,34-,36+,37-,38+/m0/s1
InChIKeyQXXYTXDTJHCEMI-XRIXGUHOSA-O
XLogP4.73
TPSA66.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.76
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1R,11S,12R,13R,14Z,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 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

Tetradehydrolongicaudatine Y
CID 44559870
(4aR,5aS,8aR,13aS,15aR,15bR)-15-[(2S,3E,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 21628626
Tetradehydrolongicaudatine
CID 49863628
longicaudatine F
CID 44559869
(1R,2R,4R,5Z,12R,13S,15E,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol
CID 73352067
(1R,2R,4R,5Z,7R,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-7,13-diol
CID 145962983
Longicautadine
CID 5478042
Guiaflavine
CID 11802688
(1S,2R,4R,5Z,12R,13S,16Z)-25-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 171342114
(4aR,5aS,8aR,13aS,15aR,15bR)-15-[(2S,3Z,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 101208724
(1R,9S,10S,11R,12R,13R,14Z,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-triene-9,11-diol
CID 101426273
(1R,2R,4R,5Z,12R,13S,15Z,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol
CID 101945839

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,13R,14Z,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?
The IUPAC name of (1R,11S,12R,13R,14Z,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 102095941) is (1R,11S,12R,13R,14Z,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.
What is the SMILES notation for (1R,11S,12R,13R,14Z,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?
The canonical SMILES for (1R,11S,12R,13R,14Z,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 is CCc1c[n+]2c(cc1C1=CN3c4ccccc4[C@]45CCN6C/C(=C\CO)[C@H](C[C@H]64)[C@@H]([C@@H]1O)[C@H]35)-c1[nH]c3ccccc3c1CC2.
What is the InChIKey of (1R,11S,12R,13R,14Z,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?
The InChIKey is QXXYTXDTJHCEMI-XRIXGUHOSA-O. The full InChI is InChI=1S/C38H38N4O2/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)27(18-33(38)41)34(36(28)44)37(38)42/h3-10,12,17,19,21,27,33-34,36-37,43-44H,2,11,13-16,18,20H2,1H3/p+1/b23-12+/t27-,33-,34-,36+,37-,38+/m0/s1.
What are the key properties of (1R,11S,12R,13R,14Z,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?
(1R,11S,12R,13R,14Z,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 has a molecular weight of 583.76 g/mol, XLogP of 4.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12R,13R,14Z,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 is sourced from PubChem (CID 102095941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).