3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone

C18H21N3O2 — CID 128966295

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone
SMILESCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O2/c1-20-16(6-9-19-20)17-15(8-11-23-17)18(22)21-10-7-13-4-2-3-5-14(13)12-21/h2-6,9,15,17H,7-8,10-12H2,1H3/t15-,17-/m1/s1
InChIKeyDKLNQUJZEPPGPR-NVXWUHKLSA-N
MW311.38 g/mol
LogP2.08
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone (PubChem CID 128966295) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone
PubChem CID128966295
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone
SMILESCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O2/c1-20-16(6-9-19-20)17-15(8-11-23-17)18(22)21-10-7-13-4-2-3-5-14(13)12-21/h2-6,9,15,17H,7-8,10-12H2,1H3/t15-,17-/m1/s1
InChIKeyDKLNQUJZEPPGPR-NVXWUHKLSA-N
XLogP2.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone (CID 128966295) is 3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone is Cn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone?
The InChIKey is DKLNQUJZEPPGPR-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-20-16(6-9-19-20)17-15(8-11-23-17)18(22)21-10-7-13-4-2-3-5-14(13)12-21/h2-6,9,15,17H,7-8,10-12H2,1H3/t15-,17-/m1/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone has a molecular weight of 311.38 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanone is sourced from PubChem (CID 128966295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).