N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide

C25H24N2O3 — CID 6724783

IUPACN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCc2ccccc2C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24N2O3/c28-17-23(25(30)27-15-14-19-8-4-5-9-22(19)16-27)26-24(29)21-12-10-20(11-13-21)18-6-2-1-3-7-18/h1-13,23,28H,14-17H2,(H,26,29)/t23-/m0/s1
InChIKeyHHQYGBXOXIBIAX-QHCPKHFHSA-N
MW400.48 g/mol
LogP3.03
Rot. Bonds5

About N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide (PubChem CID 6724783) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide
PubChem CID6724783
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCc2ccccc2C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H24N2O3/c28-17-23(25(30)27-15-14-19-8-4-5-9-22(19)16-27)26-24(29)21-12-10-20(11-13-21)18-6-2-1-3-7-18/h1-13,23,28H,14-17H2,(H,26,29)/t23-/m0/s1
InChIKeyHHQYGBXOXIBIAX-QHCPKHFHSA-N
XLogP3.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide (CID 6724783) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide is O=C(N[C@@H](CO)C(=O)N1CCc2ccccc2C1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide?
The InChIKey is HHQYGBXOXIBIAX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-17-23(25(30)27-15-14-19-8-4-5-9-22(19)16-27)26-24(29)21-12-10-20(11-13-21)18-6-2-1-3-7-18/h1-13,23,28H,14-17H2,(H,26,29)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide has a molecular weight of 400.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 6724783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).