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

C32H36ClN3O — CID 44533947

IUPAC(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc4ccccc4c3)CC1)CC2
InChIInChI=1S/C32H35N3O.ClH/c33-23-26-6-11-28-16-19-35(20-17-30(28)22-26)18-15-24-7-12-31(13-8-24)34-32(36)14-9-25-5-10-27-3-1-2-4-29(27)21-25;/h1-6,9-11,14,21-22,24,31H,7-8,12-13,15-20H2,(H,34,36);1H/b14-9+;
InChIKeyDPXJQFASXBXVDX-KYIGKLDSSA-N
MW514.11 g/mol
LogP6.31
Rot. Bonds6

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

(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride (PubChem CID 44533947) has the molecular formula C32H36ClN3O and a molecular weight of 514.11 g/mol. Its IUPAC name is (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride
PubChem CID44533947
Molecular FormulaC32H36ClN3O
Molecular Weight514.11 g/mol
Exact Mass513.25
IUPAC Name(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc4ccccc4c3)CC1)CC2
InChIInChI=1S/C32H35N3O.ClH/c33-23-26-6-11-28-16-19-35(20-17-30(28)22-26)18-15-24-7-12-31(13-8-24)34-32(36)14-9-25-5-10-27-3-1-2-4-29(27)21-25;/h1-6,9-11,14,21-22,24,31H,7-8,12-13,15-20H2,(H,34,36);1H/b14-9+;
InChIKeyDPXJQFASXBXVDX-KYIGKLDSSA-N
XLogP6.31
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-naphthalen-2-ylprop-2-enamide;hydrochloride with MolForge

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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-naphthalen-2-ylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride (CID 44533947) is (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride is Cl.N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc4ccccc4c3)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-naphthalen-2-ylprop-2-enamide;hydrochloride?
The InChIKey is DPXJQFASXBXVDX-KYIGKLDSSA-N. The full InChI is InChI=1S/C32H35N3O.ClH/c33-23-26-6-11-28-16-19-35(20-17-30(28)22-26)18-15-24-7-12-31(13-8-24)34-32(36)14-9-25-5-10-27-3-1-2-4-29(27)21-25;/h1-6,9-11,14,21-22,24,31H,7-8,12-13,15-20H2,(H,34,36);1H/b14-9+;.
What are the key properties of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride?
(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-naphthalen-2-ylprop-2-enamide;hydrochloride has a molecular weight of 514.11 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-naphthalen-2-ylprop-2-enamide;hydrochloride is sourced from PubChem (CID 44533947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).