N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide

C38H36N4O2S — CID 66913794

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide (PubChem CID 66913794) has the molecular formula C38H36N4O2S and a molecular weight of 612.80 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-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-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide
• PubChem CID: 66913794
• Molecular Formula: C38H36N4O2S
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.26
• IUPAC Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide
• SMILES: Cc1nc(C)c(C=CC(=O)N(Cc2ccc(-c3ccncc3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)s1
• InChI: InChI=1S/C38H36N4O2S/c1-27-36(45-28(2)40-27)16-17-37(43)42(25-30-12-14-32(15-13-30)33-18-21-39-22-19-33)35(24-29-8-4-3-5-9-29)38(44)41-23-20-31-10-6-7-11-34(31)26-41/h3-19,21-22,35H,20,23-26H2,1-2H3
• InChIKey: AZOWVNPBBPKFMI-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 66.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-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-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide (CID 66913794) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-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-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-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-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide is Cc1nc(C)c(C=CC(=O)N(Cc2ccc(-c3ccncc3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)s1.

What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide?

The InChIKey is AZOWVNPBBPKFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O2S/c1-27-36(45-28(2)40-27)16-17-37(43)42(25-30-12-14-32(15-13-30)33-18-21-39-22-19-33)35(24-29-8-4-3-5-9-29)38(44)41-23-20-31-10-6-7-11-34(31)26-41/h3-19,21-22,35H,20,23-26H2,1-2H3.

What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide?

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide has a molecular weight of 612.80 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 66913794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).