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

C36H34N6O2 — CID 67004512

IUPACN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)N(Cc2ccc(-n3cncn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)nc1
InChIInChI=1S/C36H34N6O2/c1-27-11-14-32(38-22-27)15-18-35(43)41(23-29-12-16-33(17-13-29)42-26-37-25-39-42)34(21-28-7-3-2-4-8-28)36(44)40-20-19-30-9-5-6-10-31(30)24-40/h2-18,22,25-26,34H,19-21,23-24H2,1H3/t34-/m0/s1
InChIKeyLINOIVYVKXVCAK-UMSFTDKQSA-N
MW582.71 g/mol
LogP5.21
Rot. Bonds9

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

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 67004512) has the molecular formula C36H34N6O2 and a molecular weight of 582.71 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID67004512
Molecular FormulaC36H34N6O2
Molecular Weight582.71 g/mol
Exact Mass582.27
IUPAC NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)N(Cc2ccc(-n3cncn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)nc1
InChIInChI=1S/C36H34N6O2/c1-27-11-14-32(38-22-27)15-18-35(43)41(23-29-12-16-33(17-13-29)42-26-37-25-39-42)34(21-28-7-3-2-4-8-28)36(44)40-20-19-30-9-5-6-10-31(30)24-40/h2-18,22,25-26,34H,19-21,23-24H2,1H3/t34-/m0/s1
InChIKeyLINOIVYVKXVCAK-UMSFTDKQSA-N
XLogP5.21
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]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-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide (CID 67004512) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]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-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]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-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide is Cc1ccc(C=CC(=O)N(Cc2ccc(-n3cncn3)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)nc1.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is LINOIVYVKXVCAK-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H34N6O2/c1-27-11-14-32(38-22-27)15-18-35(43)41(23-29-12-16-33(17-13-29)42-26-37-25-39-42)34(21-28-7-3-2-4-8-28)36(44)40-20-19-30-9-5-6-10-31(30)24-40/h2-18,22,25-26,34H,19-21,23-24H2,1H3/t34-/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-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 582.71 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-(5-methyl-2-pyridinyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 67004512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).