(3S,4S)-1-(2-amino-1-cyclohexylethyl)-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

C31H34N4O2 — CID 67257304

IUPAC(3S,4S)-1-(2-amino-1-cyclohexylethyl)-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
SMILESNCC(C1CCCCC1)N1C(=O)[C@H](c2c[nH]c3ccccc23)[C@@H](c2cn3c4c(cccc24)CCC3)C1=O
InChIInChI=1S/C31H34N4O2/c32-16-26(19-8-2-1-3-9-19)35-30(36)27(23-17-33-25-14-5-4-12-21(23)25)28(31(35)37)24-18-34-15-7-11-20-10-6-13-22(24)29(20)34/h4-6,10,12-14,17-19,26-28,33H,1-3,7-9,11,15-16,32H2/t26?,27-,28-/m1/s1
InChIKeyZVWGDFJNUPUEPH-DXISBFFWSA-N
MW494.64 g/mol
LogP5.21
Rot. Bonds5

About (3S,4S)-1-(2-amino-1-cyclohexylethyl)-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

(3S,4S)-1-(2-amino-1-cyclohexylethyl)-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 (PubChem CID 67257304) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (3S,4S)-1-(2-amino-1-cyclohexylethyl)-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.

Molecular Properties

Compound Name(3S,4S)-1-(2-amino-1-cyclohexylethyl)-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
PubChem CID67257304
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name(3S,4S)-1-(2-amino-1-cyclohexylethyl)-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
SMILESNCC(C1CCCCC1)N1C(=O)[C@H](c2c[nH]c3ccccc23)[C@@H](c2cn3c4c(cccc24)CCC3)C1=O
InChIInChI=1S/C31H34N4O2/c32-16-26(19-8-2-1-3-9-19)35-30(36)27(23-17-33-25-14-5-4-12-21(23)25)28(31(35)37)24-18-34-15-7-11-20-10-6-13-22(24)29(20)34/h4-6,10,12-14,17-19,26-28,33H,1-3,7-9,11,15-16,32H2/t26?,27-,28-/m1/s1
InChIKeyZVWGDFJNUPUEPH-DXISBFFWSA-N
XLogP5.21
TPSA84.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4S)-1-(2-amino-1-cyclohexylethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-amino-1-cyclohexylethyl)-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?
The IUPAC name of (3S,4S)-1-(2-amino-1-cyclohexylethyl)-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 (CID 67257304) is (3S,4S)-1-(2-amino-1-cyclohexylethyl)-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.
What is the SMILES notation for (3S,4S)-1-(2-amino-1-cyclohexylethyl)-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?
The canonical SMILES for (3S,4S)-1-(2-amino-1-cyclohexylethyl)-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 is NCC(C1CCCCC1)N1C(=O)[C@H](c2c[nH]c3ccccc23)[C@@H](c2cn3c4c(cccc24)CCC3)C1=O.
What is the InChIKey of (3S,4S)-1-(2-amino-1-cyclohexylethyl)-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?
The InChIKey is ZVWGDFJNUPUEPH-DXISBFFWSA-N. The full InChI is InChI=1S/C31H34N4O2/c32-16-26(19-8-2-1-3-9-19)35-30(36)27(23-17-33-25-14-5-4-12-21(23)25)28(31(35)37)24-18-34-15-7-11-20-10-6-13-22(24)29(20)34/h4-6,10,12-14,17-19,26-28,33H,1-3,7-9,11,15-16,32H2/t26?,27-,28-/m1/s1.
What are the key properties of (3S,4S)-1-(2-amino-1-cyclohexylethyl)-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?
(3S,4S)-1-(2-amino-1-cyclohexylethyl)-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 has a molecular weight of 494.64 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-amino-1-cyclohexylethyl)-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 is sourced from PubChem (CID 67257304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).