N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide

C24H28N4O2 — CID 90241691

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide
SMILESCn1nccc1-c1cccc(CC(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C24H28N4O2/c1-27-23(9-11-26-27)20-8-4-5-18(13-20)14-24(30)25-15-22(29)17-28-12-10-19-6-2-3-7-21(19)16-28/h2-9,11,13,22,29H,10,12,14-17H2,1H3,(H,25,30)
InChIKeyZLHFCNLRSIEFQJ-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.16
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide (PubChem CID 90241691) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide
PubChem CID90241691
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide
SMILESCn1nccc1-c1cccc(CC(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C24H28N4O2/c1-27-23(9-11-26-27)20-8-4-5-18(13-20)14-24(30)25-15-22(29)17-28-12-10-19-6-2-3-7-21(19)16-28/h2-9,11,13,22,29H,10,12,14-17H2,1H3,(H,25,30)
InChIKeyZLHFCNLRSIEFQJ-UHFFFAOYSA-N
XLogP2.16
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide (CID 90241691) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide is Cn1nccc1-c1cccc(CC(=O)NCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide?
The InChIKey is ZLHFCNLRSIEFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-27-23(9-11-26-27)20-8-4-5-18(13-20)14-24(30)25-15-22(29)17-28-12-10-19-6-2-3-7-21(19)16-28/h2-9,11,13,22,29H,10,12,14-17H2,1H3,(H,25,30).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide has a molecular weight of 404.51 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2-methylpyrazol-3-yl)phenyl]acetamide is sourced from PubChem (CID 90241691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).