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

C38H38N6O2 — CID 44539262

IUPAC(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)N(Cc1ccc(-c2ncccn2)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C38H38N6O2/c1-27-34(28(2)42(3)41-27)18-19-36(45)44(25-30-14-16-32(17-15-30)37-39-21-9-22-40-37)35(24-29-10-5-4-6-11-29)38(46)43-23-20-31-12-7-8-13-33(31)26-43/h4-19,21-22,35H,20,23-26H2,1-3H3/b19-18+/t35-/m0/s1
InChIKeyKRDSIVJJFGWBNV-XQCAGHMKSA-N
MW610.76 g/mol
LogP5.73
Rot. Bonds9

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

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 44539262) has the molecular formula C38H38N6O2 and a molecular weight of 610.76 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID44539262
Molecular FormulaC38H38N6O2
Molecular Weight610.76 g/mol
Exact Mass610.31
IUPAC Name(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)N(Cc1ccc(-c2ncccn2)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C38H38N6O2/c1-27-34(28(2)42(3)41-27)18-19-36(45)44(25-30-14-16-32(17-15-30)37-39-21-9-22-40-37)35(24-29-10-5-4-6-11-29)38(46)43-23-20-31-12-7-8-13-33(31)26-43/h4-19,21-22,35H,20,23-26H2,1-3H3/b19-18+/t35-/m0/s1
InChIKeyKRDSIVJJFGWBNV-XQCAGHMKSA-N
XLogP5.73
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 44539262) is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)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]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1/C=C/C(=O)N(Cc1ccc(-c2ncccn2)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is KRDSIVJJFGWBNV-XQCAGHMKSA-N. The full InChI is InChI=1S/C38H38N6O2/c1-27-34(28(2)42(3)41-27)18-19-36(45)44(25-30-14-16-32(17-15-30)37-39-21-9-22-40-37)35(24-29-10-5-4-6-11-29)38(46)43-23-20-31-12-7-8-13-33(31)26-43/h4-19,21-22,35H,20,23-26H2,1-3H3/b19-18+/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]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 610.76 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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]-N-[(4-pyrimidin-2-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 44539262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).