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

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

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide (PubChem CID 66913200) has the molecular formula C38H37N5O2 and a molecular weight of 595.75 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide
PubChem CID	66913200
Molecular Formula	C38H37N5O2
Molecular Weight	595.75 g/mol
Exact Mass	595.29
IUPAC Name	N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide
SMILES	Cc1cc(C=CC(=O)N(Cc2ccc(-c3ccncc3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)n(C)n1
InChI	InChI=1S/C38H37N5O2/c1-28-24-35(41(2)40-28)16-17-37(44)43(26-30-12-14-32(15-13-30)33-18-21-39-22-19-33)36(25-29-8-4-3-5-9-29)38(45)42-23-20-31-10-6-7-11-34(31)27-42/h3-19,21-22,24,36H,20,23,25-27H2,1-2H3/t36-/m0/s1
InChIKey	RKKHWLRZZOUURG-BHVANESWSA-N
XLogP	6.03
TPSA	71.33 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide (CID 66913200) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide.

What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide?

The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide is Cc1cc(C=CC(=O)N(Cc2ccc(-c3ccncc3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)n(C)n1.

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

The InChIKey is RKKHWLRZZOUURG-BHVANESWSA-N. The full InChI is InChI=1S/C38H37N5O2/c1-28-24-35(41(2)40-28)16-17-37(44)43(26-30-12-14-32(15-13-30)33-18-21-39-22-19-33)36(25-29-8-4-3-5-9-29)38(45)42-23-20-31-10-6-7-11-34(31)27-42/h3-19,21-22,24,36H,20,23,25-27H2,1-2H3/t36-/m0/s1.

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

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide has a molecular weight of 595.75 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2,5-dimethylpyrazol-3-yl)-N-[(4-pyridin-4-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 66913200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).