10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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

C38H40N4O2 — CID 163106715

IUPAC10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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
SMILESCCC1=CN2CCc3c([nH]c4ccccc34)C2C=C1C1=CN2c3ccccc3C34CCN5CC(=CCO)C(CC53)C(C1O)C24
InChIInChI=1S/C38H40N4O2/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/h3-10,12,17,19,21,27,32-34,36-37,39,43-44H,2,11,13-16,18,20H2,1H3
InChIKeyYGZDQCVPTPXVQW-UHFFFAOYSA-N
MW584.76 g/mol
LogP5.33
Rot. Bonds3

About 10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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

10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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 163106715) has the molecular formula C38H40N4O2 and a molecular weight of 584.76 g/mol. Its IUPAC name is 10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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 Name10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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 CID163106715
Molecular FormulaC38H40N4O2
Molecular Weight584.76 g/mol
Exact Mass584.32
IUPAC Name10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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
SMILESCCC1=CN2CCc3c([nH]c4ccccc34)C2C=C1C1=CN2c3ccccc3C34CCN5CC(=CCO)C(CC53)C(C1O)C24
InChIInChI=1S/C38H40N4O2/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/h3-10,12,17,19,21,27,32-34,36-37,39,43-44H,2,11,13-16,18,20H2,1H3
InChIKeyYGZDQCVPTPXVQW-UHFFFAOYSA-N
XLogP5.33
TPSA65.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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

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Related Compounds

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CID 168297646
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longicaudatine F
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Frequently Asked Questions

What is the IUPAC name of 10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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 10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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 163106715) is 10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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 10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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 10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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 CCC1=CN2CCc3c([nH]c4ccccc34)C2C=C1C1=CN2c3ccccc3C34CCN5CC(=CCO)C(CC53)C(C1O)C24.
What is the InChIKey of 10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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 YGZDQCVPTPXVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O2/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/h3-10,12,17,19,21,27,32-34,36-37,39,43-44H,2,11,13-16,18,20H2,1H3.
What are the key properties of 10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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?
10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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 584.76 g/mol, XLogP of 5.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-ethyl-6,7,12,12b-tetrahydroindolo[2,3-a]quinolizin-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 163106715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).