(1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene

C27H26N2 — CID 164666168

IUPAC(1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene
SMILESCC[C@@H]1c2ccccc2N2CCc3c([nH]c4ccccc34)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C27H26N2/c1-2-19-21-13-7-9-15-24(21)29-17-16-22-20-12-6-8-14-23(20)28-26(22)27(29)25(19)18-10-4-3-5-11-18/h3-15,19,25,27-28H,2,16-17H2,1H3/t19-,25+,27+/m1/s1
InChIKeyXZEXYJSXWGRXKW-KAZGAHJFSA-N
MW378.52 g/mol
LogP6.56
Rot. Bonds2

About (1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene

(1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene (PubChem CID 164666168) has the molecular formula C27H26N2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene.

Molecular Properties

Compound Name(1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene
PubChem CID164666168
Molecular FormulaC27H26N2
Molecular Weight378.52 g/mol
Exact Mass378.21
IUPAC Name(1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene
SMILESCC[C@@H]1c2ccccc2N2CCc3c([nH]c4ccccc34)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C27H26N2/c1-2-19-21-13-7-9-15-24(21)29-17-16-22-20-12-6-8-14-23(20)28-26(22)27(29)25(19)18-10-4-3-5-11-18/h3-15,19,25,27-28H,2,16-17H2,1H3/t19-,25+,27+/m1/s1
InChIKeyXZEXYJSXWGRXKW-KAZGAHJFSA-N
XLogP6.56
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene 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

1-ethyl-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 135086287
15-methyl-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-14-one
CID 155810534
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 10381147
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 91365347
2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 118880821
3-ethyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 10511740
methyl (5S,6S)-3-ethyl-6-phenyl-1,2,4,5,6,7-hexahydroazocino[5,4-b]indole-5-carboxylate
CID 93153160
(1R,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-ol
CID 12868332
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
(1R)-2-[(1R)-1-naphthalen-1-ylethyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10993114

Frequently Asked Questions

What is the IUPAC name of (1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene?
The IUPAC name of (1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene (CID 164666168) is (1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene.
What is the SMILES notation for (1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene?
The canonical SMILES for (1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene is CC[C@@H]1c2ccccc2N2CCc3c([nH]c4ccccc34)[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene?
The InChIKey is XZEXYJSXWGRXKW-KAZGAHJFSA-N. The full InChI is InChI=1S/C27H26N2/c1-2-19-21-13-7-9-15-24(21)29-17-16-22-20-12-6-8-14-23(20)28-26(22)27(29)25(19)18-10-4-3-5-11-18/h3-15,19,25,27-28H,2,16-17H2,1H3/t19-,25+,27+/m1/s1.
What are the key properties of (1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene?
(1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene has a molecular weight of 378.52 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,20S,21R)-20-ethyl-21-phenyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,14,16,18-heptaene is sourced from PubChem (CID 164666168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).