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

C37H34N6O2 — CID 67004161

IUPAC(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)N(Cc2ccc(-c3cccnn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cn1
InChIInChI=1S/C37H34N6O2/c1-27-38-23-30(24-39-27)15-18-36(44)43(25-29-13-16-32(17-14-29)34-12-7-20-40-41-34)35(22-28-8-3-2-4-9-28)37(45)42-21-19-31-10-5-6-11-33(31)26-42/h2-18,20,23-24,35H,19,21-22,25-26H2,1H3/b18-15+/t35-/m0/s1
InChIKeyDHXFZIVBLGUWTE-IGJXKCGISA-N
MW594.72 g/mol
LogP5.48
Rot. Bonds9

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

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide (PubChem CID 67004161) has the molecular formula C37H34N6O2 and a molecular weight of 594.72 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-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-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide
PubChem CID67004161
Molecular FormulaC37H34N6O2
Molecular Weight594.72 g/mol
Exact Mass594.27
IUPAC Name(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)N(Cc2ccc(-c3cccnn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cn1
InChIInChI=1S/C37H34N6O2/c1-27-38-23-30(24-39-27)15-18-36(44)43(25-29-13-16-32(17-14-29)34-12-7-20-40-41-34)35(22-28-8-3-2-4-9-28)37(45)42-21-19-31-10-5-6-11-33(31)26-42/h2-18,20,23-24,35H,19,21-22,25-26H2,1H3/b18-15+/t35-/m0/s1
InChIKeyDHXFZIVBLGUWTE-IGJXKCGISA-N
XLogP5.48
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226761
2-(4-Methylphenyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline
CID 2093195
(E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione
CID 162669042
(r)-(3-Methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl)(phenyl)methanone
CID 25226762
(r)-(3-Methyl-4-(4-phenylpyrido[4,3-d]pyridazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 25226764
(S)-(2-methyl-4-(4-(pyridin-2-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891106
(S)-(2-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891162
(S)-(2-methyl-4-(4-(pyridin-4-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891163
(R)-(3-methyl-4-(4-(pyridin-4-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 49862311
(R)-(3-methyl-4-(4-(pyridin-3-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 49862312
(R)-(3-methyl-4-(4-(pyridin-2-yl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 49862313
(4-Methyl-6-phenylpyridazin-3-yl)(4-(pyrimidin-2-yl)piperazin-1-yl)methanone
CID 50938773

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-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-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-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide (CID 67004161) is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-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-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-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-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide is Cc1ncc(/C=C/C(=O)N(Cc2ccc(-c3cccnn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cn1.
What is the InChIKey of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide?
The InChIKey is DHXFZIVBLGUWTE-IGJXKCGISA-N. The full InChI is InChI=1S/C37H34N6O2/c1-27-38-23-30(24-39-27)15-18-36(44)43(25-29-13-16-32(17-14-29)34-12-7-20-40-41-34)35(22-28-8-3-2-4-9-28)37(45)42-21-19-31-10-5-6-11-33(31)26-42/h2-18,20,23-24,35H,19,21-22,25-26H2,1H3/b18-15+/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]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide?
(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide has a molecular weight of 594.72 g/mol, XLogP of 5.48, 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]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyridazin-3-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 67004161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).