(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide

C31H34N4O — CID 44533823

IUPAC(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide
SMILESN#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3cnc4ccccc4c3)CC1)CC2
InChIInChI=1S/C31H34N4O/c32-21-24-5-9-26-14-17-35(18-15-27(26)19-24)16-13-23-6-10-29(11-7-23)34-31(36)12-8-25-20-28-3-1-2-4-30(28)33-22-25/h1-5,8-9,12,19-20,22-23,29H,6-7,10-11,13-18H2,(H,34,36)/b12-8+
InChIKeyQTBBOJSEKJMLOM-XYOKQWHBSA-N
MW478.64 g/mol
LogP5.29
Rot. Bonds6

About (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide

(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide (PubChem CID 44533823) has the molecular formula C31H34N4O and a molecular weight of 478.64 g/mol. Its IUPAC name is (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide
PubChem CID44533823
Molecular FormulaC31H34N4O
Molecular Weight478.64 g/mol
Exact Mass478.27
IUPAC Name(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide
SMILESN#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3cnc4ccccc4c3)CC1)CC2
InChIInChI=1S/C31H34N4O/c32-21-24-5-9-26-14-17-35(18-15-27(26)19-24)16-13-23-6-10-29(11-7-23)34-31(36)12-8-25-20-28-3-1-2-4-30(28)33-22-25/h1-5,8-9,12,19-20,22-23,29H,6-7,10-11,13-18H2,(H,34,36)/b12-8+
InChIKeyQTBBOJSEKJMLOM-XYOKQWHBSA-N
XLogP5.29
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide 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 (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide (CID 44533823) is (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide is N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3cnc4ccccc4c3)CC1)CC2.
What is the InChIKey of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide?
The InChIKey is QTBBOJSEKJMLOM-XYOKQWHBSA-N. The full InChI is InChI=1S/C31H34N4O/c32-21-24-5-9-26-14-17-35(18-15-27(26)19-24)16-13-23-6-10-29(11-7-23)34-31(36)12-8-25-20-28-3-1-2-4-30(28)33-22-25/h1-5,8-9,12,19-20,22-23,29H,6-7,10-11,13-18H2,(H,34,36)/b12-8+.
What are the key properties of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide?
(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide has a molecular weight of 478.64 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-quinolin-3-ylprop-2-enamide is sourced from PubChem (CID 44533823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).