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

C36H38N4O3S — CID 66913613

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

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide (PubChem CID 66913613) has the molecular formula C36H38N4O3S and a molecular weight of 606.79 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
• PubChem CID: 66913613
• Molecular Formula: C36H38N4O3S
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.27
• IUPAC Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
• SMILES: Cc1nc(C=CC(=O)N(Cc2ccc(N3CCOCC3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cs1
• InChI: InChI=1S/C36H38N4O3S/c1-27-37-32(26-44-27)13-16-35(41)40(24-29-11-14-33(15-12-29)38-19-21-43-22-20-38)34(23-28-7-3-2-4-8-28)36(42)39-18-17-30-9-5-6-10-31(30)25-39/h2-16,26,34H,17-25H2,1H3
• InChIKey: JYPMEJJVICLXBY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?

The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide (CID 66913613) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide.

What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?

The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide is Cc1nc(C=CC(=O)N(Cc2ccc(N3CCOCC3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cs1.

What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?

The InChIKey is JYPMEJJVICLXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3S/c1-27-37-32(26-44-27)13-16-35(41)40(24-29-11-14-33(15-12-29)38-19-21-43-22-20-38)34(23-28-7-3-2-4-8-28)36(42)39-18-17-30-9-5-6-10-31(30)25-39/h2-16,26,34H,17-25H2,1H3.

What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide?

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide has a molecular weight of 606.79 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 66913613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).