(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide

C37H34N4O2S — CID 67004006

IUPAC(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)N(Cc2ccc(-c3ccncc3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C37H34N4O2S/c1-27-39-34(26-44-27)15-16-36(42)41(24-29-11-13-31(14-12-29)32-17-20-38-21-18-32)35(23-28-7-3-2-4-8-28)37(43)40-22-19-30-9-5-6-10-33(30)25-40/h2-18,20-21,26,35H,19,22-25H2,1H3/b16-15+/t35-/m0/s1
InChIKeyWLXDJDXHPNKECA-CJVYAQSVSA-N
MW598.77 g/mol
LogP6.75
Rot. Bonds9

About (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide (PubChem CID 67004006) has the molecular formula C37H34N4O2S and a molecular weight of 598.77 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide
PubChem CID67004006
Molecular FormulaC37H34N4O2S
Molecular Weight598.77 g/mol
Exact Mass598.24
IUPAC Name(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)N(Cc2ccc(-c3ccncc3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C37H34N4O2S/c1-27-39-34(26-44-27)15-16-36(42)41(24-29-11-13-31(14-12-29)32-17-20-38-21-18-32)35(23-28-7-3-2-4-8-28)37(43)40-22-19-30-9-5-6-10-33(30)25-40/h2-18,20-21,26,35H,19,22-25H2,1H3/b16-15+/t35-/m0/s1
InChIKeyWLXDJDXHPNKECA-CJVYAQSVSA-N
XLogP6.75
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide (CID 67004006) is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide is Cc1nc(/C=C/C(=O)N(Cc2ccc(-c3ccncc3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cs1.
What is the InChIKey of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide?
The InChIKey is WLXDJDXHPNKECA-CJVYAQSVSA-N. The full InChI is InChI=1S/C37H34N4O2S/c1-27-39-34(26-44-27)15-16-36(42)41(24-29-11-13-31(14-12-29)32-17-20-38-21-18-32)35(23-28-7-3-2-4-8-28)37(43)40-22-19-30-9-5-6-10-33(30)25-40/h2-18,20-21,26,35H,19,22-25H2,1H3/b16-15+/t35-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide?
(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide has a molecular weight of 598.77 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 67004006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).