(E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide

C41H43N3O3S — CID 45481150

IUPAC(E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C(=C/c3cccc(C#N)c3)c3ccc(-c4ccccc4)cc3)CC1)CC2
InChIInChI=1S/C41H43N3O3S/c1-48(46,47)39-19-16-35-21-24-44(25-22-37(35)28-39)23-20-30-10-17-38(18-11-30)43-41(45)40(27-31-6-5-7-32(26-31)29-42)36-14-12-34(13-15-36)33-8-3-2-4-9-33/h2-9,12-16,19,26-28,30,38H,10-11,17-18,20-25H2,1H3,(H,43,45)/b40-27+
InChIKeyREEHVCPDJGTBRM-WOQJSSNBSA-N
MW657.88 g/mol
LogP7.34
Rot. Bonds9

About (E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide

(E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide (PubChem CID 45481150) has the molecular formula C41H43N3O3S and a molecular weight of 657.88 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide
PubChem CID45481150
Molecular FormulaC41H43N3O3S
Molecular Weight657.88 g/mol
Exact Mass657.30
IUPAC Name(E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C(=C/c3cccc(C#N)c3)c3ccc(-c4ccccc4)cc3)CC1)CC2
InChIInChI=1S/C41H43N3O3S/c1-48(46,47)39-19-16-35-21-24-44(25-22-37(35)28-39)23-20-30-10-17-38(18-11-30)43-41(45)40(27-31-6-5-7-32(26-31)29-42)36-14-12-34(13-15-36)33-8-3-2-4-9-33/h2-9,12-16,19,26-28,30,38H,10-11,17-18,20-25H2,1H3,(H,43,45)/b40-27+
InChIKeyREEHVCPDJGTBRM-WOQJSSNBSA-N
XLogP7.34
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide (CID 45481150) is (E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide is CS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C(=C/c3cccc(C#N)c3)c3ccc(-c4ccccc4)cc3)CC1)CC2.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide?
The InChIKey is REEHVCPDJGTBRM-WOQJSSNBSA-N. The full InChI is InChI=1S/C41H43N3O3S/c1-48(46,47)39-19-16-35-21-24-44(25-22-37(35)28-39)23-20-30-10-17-38(18-11-30)43-41(45)40(27-31-6-5-7-32(26-31)29-42)36-14-12-34(13-15-36)33-8-3-2-4-9-33/h2-9,12-16,19,26-28,30,38H,10-11,17-18,20-25H2,1H3,(H,43,45)/b40-27+.
What are the key properties of (E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide?
(E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide has a molecular weight of 657.88 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(4-phenylphenyl)prop-2-enamide is sourced from PubChem (CID 45481150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).