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

C37H37N5O3 — CID 66913511

IUPACN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1C=CC(=O)N(Cc1ccc(-c2cnco2)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C37H37N5O3/c1-26-33(27(2)40(3)39-26)17-18-36(43)42(23-29-13-15-31(16-14-29)35-22-38-25-45-35)34(21-28-9-5-4-6-10-28)37(44)41-20-19-30-11-7-8-12-32(30)24-41/h4-18,22,25,34H,19-21,23-24H2,1-3H3/t34-/m0/s1
InChIKeyHWYIKRFZTCAHPW-UMSFTDKQSA-N
MW599.74 g/mol
LogP5.93
Rot. Bonds9

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

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 66913511) has the molecular formula C37H37N5O3 and a molecular weight of 599.74 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID66913511
Molecular FormulaC37H37N5O3
Molecular Weight599.74 g/mol
Exact Mass599.29
IUPAC NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1C=CC(=O)N(Cc1ccc(-c2cnco2)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C37H37N5O3/c1-26-33(27(2)40(3)39-26)17-18-36(43)42(23-29-13-15-31(16-14-29)35-22-38-25-45-35)34(21-28-9-5-4-6-10-28)37(44)41-20-19-30-11-7-8-12-32(30)24-41/h4-18,22,25,34H,19-21,23-24H2,1-3H3/t34-/m0/s1
InChIKeyHWYIKRFZTCAHPW-UMSFTDKQSA-N
XLogP5.93
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 55.93
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 N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 66913511) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)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]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1C=CC(=O)N(Cc1ccc(-c2cnco2)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is HWYIKRFZTCAHPW-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H37N5O3/c1-26-33(27(2)40(3)39-26)17-18-36(43)42(23-29-13-15-31(16-14-29)35-22-38-25-45-35)34(21-28-9-5-4-6-10-28)37(44)41-20-19-30-11-7-8-12-32(30)24-41/h4-18,22,25,34H,19-21,23-24H2,1-3H3/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]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 599.74 g/mol, XLogP of 5.93, 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]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 66913511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).