(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine

C31H36N4O2 — CID 67257306

IUPAC(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine
SMILESNCCC1CCCCC1.O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C23H19N3O2.C8H17N/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26;9-7-6-8-4-2-1-3-5-8/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28);8H,1-7,9H2/t19-,20-;/m0./s1
InChIKeyXJARZERVKWKOER-FKLPMGAJSA-N
MW496.66 g/mol
LogP5.51
Rot. Bonds4

About (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine

(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine (PubChem CID 67257306) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine.

Molecular Properties

Compound Name(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine
PubChem CID67257306
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine
SMILESNCCC1CCCCC1.O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C23H19N3O2.C8H17N/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26;9-7-6-8-4-2-1-3-5-8/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28);8H,1-7,9H2/t19-,20-;/m0./s1
InChIKeyXJARZERVKWKOER-FKLPMGAJSA-N
XLogP5.51
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine?
The IUPAC name of (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine (CID 67257306) is (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine.
What is the SMILES notation for (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine?
The canonical SMILES for (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine is NCCC1CCCCC1.O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine?
The InChIKey is XJARZERVKWKOER-FKLPMGAJSA-N. The full InChI is InChI=1S/C23H19N3O2.C8H17N/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26;9-7-6-8-4-2-1-3-5-8/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28);8H,1-7,9H2/t19-,20-;/m0./s1.
What are the key properties of (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine?
(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine has a molecular weight of 496.66 g/mol, XLogP of 5.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione;2-cyclohexylethanamine is sourced from PubChem (CID 67257306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).