2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one

C25H28N4O2 — CID 139467871

IUPAC2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one
SMILESCn1cc(-c2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CC3)cn1
InChIInChI=1S/C25H28N4O2/c1-27-14-22(13-26-27)20-7-6-19-9-11-29(25(31)24(19)12-20)17-23(30)16-28-10-8-18-4-2-3-5-21(18)15-28/h2-7,12-14,23,30H,8-11,15-17H2,1H3/t23-/m0/s1
InChIKeyQJLXQXIXZUCTKR-QHCPKHFHSA-N
MW416.53 g/mol
LogP2.50
Rot. Bonds5

About 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one

2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 139467871) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID139467871
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one
SMILESCn1cc(-c2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CC3)cn1
InChIInChI=1S/C25H28N4O2/c1-27-14-22(13-26-27)20-7-6-19-9-11-29(25(31)24(19)12-20)17-23(30)16-28-10-8-18-4-2-3-5-21(18)15-28/h2-7,12-14,23,30H,8-11,15-17H2,1H3/t23-/m0/s1
InChIKeyQJLXQXIXZUCTKR-QHCPKHFHSA-N
XLogP2.50
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one (CID 139467871) is 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one is Cn1cc(-c2ccc3c(c2)C(=O)N(C[C@@H](O)CN2CCc4ccccc4C2)CC3)cn1.
What is the InChIKey of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is QJLXQXIXZUCTKR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-27-14-22(13-26-27)20-7-6-19-9-11-29(25(31)24(19)12-20)17-23(30)16-28-10-8-18-4-2-3-5-21(18)15-28/h2-7,12-14,23,30H,8-11,15-17H2,1H3/t23-/m0/s1.
What are the key properties of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one?
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 416.53 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 139467871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).