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

C38H35N5O2 — CID 67004016

IUPAC(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-ylphenyl)methyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(Cc2ccc(-c3cncnc3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)nc1
InChIInChI=1S/C38H35N5O2/c1-28-11-16-35(41-22-28)17-18-37(44)43(25-30-12-14-32(15-13-30)34-23-39-27-40-24-34)36(21-29-7-3-2-4-8-29)38(45)42-20-19-31-9-5-6-10-33(31)26-42/h2-18,22-24,27,36H,19-21,25-26H2,1H3/b18-17+/t36-/m0/s1
InChIKeyVGNXICWZWPPXCW-YPENZHCYSA-N
MW593.73 g/mol
LogP6.09
Rot. Bonds9

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

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-ylphenyl)methyl]prop-2-enamide (PubChem CID 67004016) has the molecular formula C38H35N5O2 and a molecular weight of 593.73 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-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-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-ylphenyl)methyl]prop-2-enamide
PubChem CID67004016
Molecular FormulaC38H35N5O2
Molecular Weight593.73 g/mol
Exact Mass593.28
IUPAC Name(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-ylphenyl)methyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(Cc2ccc(-c3cncnc3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)nc1
InChIInChI=1S/C38H35N5O2/c1-28-11-16-35(41-22-28)17-18-37(44)43(25-30-12-14-32(15-13-30)34-23-39-27-40-24-34)36(21-29-7-3-2-4-8-29)38(45)42-20-19-31-9-5-6-10-33(31)26-42/h2-18,22-24,27,36H,19-21,25-26H2,1H3/b18-17+/t36-/m0/s1
InChIKeyVGNXICWZWPPXCW-YPENZHCYSA-N
XLogP6.09
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 56.09
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-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-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-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-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-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-ylphenyl)methyl]prop-2-enamide (CID 67004016) is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-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-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-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-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-ylphenyl)methyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)N(Cc2ccc(-c3cncnc3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)nc1.
What is the InChIKey of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-ylphenyl)methyl]prop-2-enamide?
The InChIKey is VGNXICWZWPPXCW-YPENZHCYSA-N. The full InChI is InChI=1S/C38H35N5O2/c1-28-11-16-35(41-22-28)17-18-37(44)43(25-30-12-14-32(15-13-30)34-23-39-27-40-24-34)36(21-29-7-3-2-4-8-29)38(45)42-20-19-31-9-5-6-10-33(31)26-42/h2-18,22-24,27,36H,19-21,25-26H2,1H3/b18-17+/t36-/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-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-ylphenyl)methyl]prop-2-enamide?
(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-ylphenyl)methyl]prop-2-enamide has a molecular weight of 593.73 g/mol, XLogP of 6.09, 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-(5-methyl-2-pyridinyl)-N-[(4-pyrimidin-5-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 67004016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).