(1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene

C25H28N2 — CID 139095869

IUPAC(1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene
SMILESC[C@@H]1C[C@@H]2N3CCc4c([nH]c5ccccc45)[C@@H]3CC[C@@]2(c2ccccc2)C1
InChIInChI=1S/C25H28N2/c1-17-15-23-25(16-17,18-7-3-2-4-8-18)13-11-22-24-20(12-14-27(22)23)19-9-5-6-10-21(19)26-24/h2-10,17,22-23,26H,11-16H2,1H3/t17-,22+,23+,25+/m1/s1
InChIKeyAIVTVIZOZTYWBR-UTAGYXNQSA-N
MW356.51 g/mol
LogP5.60
Rot. Bonds1

About (1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene

(1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene (PubChem CID 139095869) has the molecular formula C25H28N2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene.

Molecular Properties

Compound Name(1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene
PubChem CID139095869
Molecular FormulaC25H28N2
Molecular Weight356.51 g/mol
Exact Mass356.23
IUPAC Name(1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene
SMILESC[C@@H]1C[C@@H]2N3CCc4c([nH]c5ccccc45)[C@@H]3CC[C@@]2(c2ccccc2)C1
InChIInChI=1S/C25H28N2/c1-17-15-23-25(16-17,18-7-3-2-4-8-18)13-11-22-24-20(12-14-27(22)23)19-9-5-6-10-21(19)26-24/h2-10,17,22-23,26H,11-16H2,1H3/t17-,22+,23+,25+/m1/s1
InChIKeyAIVTVIZOZTYWBR-UTAGYXNQSA-N
XLogP5.60
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene 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

19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one
CID 146319507
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione
CID 11724637
(3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol
CID 139095870
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284
(2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one
CID 1403540
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]-6-hydroxypiperidin-2-one
CID 10065807
(1S,14S,15R,16R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-14,16-dicarbonitrile
CID 102022651
17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
CID 20703681
(1S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid
CID 118375306
(3S,12bS)-3,12b-dimethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
CID 800127

Frequently Asked Questions

What is the IUPAC name of (1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene?
The IUPAC name of (1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene (CID 139095869) is (1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene.
What is the SMILES notation for (1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene?
The canonical SMILES for (1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene is C[C@@H]1C[C@@H]2N3CCc4c([nH]c5ccccc45)[C@@H]3CC[C@@]2(c2ccccc2)C1.
What is the InChIKey of (1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene?
The InChIKey is AIVTVIZOZTYWBR-UTAGYXNQSA-N. The full InChI is InChI=1S/C25H28N2/c1-17-15-23-25(16-17,18-7-3-2-4-8-18)13-11-22-24-20(12-14-27(22)23)19-9-5-6-10-21(19)26-24/h2-10,17,22-23,26H,11-16H2,1H3/t17-,22+,23+,25+/m1/s1.
What are the key properties of (1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene?
(1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene has a molecular weight of 356.51 g/mol, XLogP of 5.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene is sourced from PubChem (CID 139095869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).