[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone

C21H25N3O2 — CID 124752647

IUPAC[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
SMILESCN1Cc2ccccc2C[C@@H]1C(=O)N1CCC(Oc2ccncc2)CC1
InChIInChI=1S/C21H25N3O2/c1-23-15-17-5-3-2-4-16(17)14-20(23)21(25)24-12-8-19(9-13-24)26-18-6-10-22-11-7-18/h2-7,10-11,19-20H,8-9,12-15H2,1H3/t20-/m1/s1
InChIKeyKBPCQYWBTPXORX-HXUWFJFHSA-N
MW351.45 g/mol
LogP2.51
Rot. Bonds3

About [(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone

[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone (PubChem CID 124752647) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
PubChem CID124752647
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
SMILESCN1Cc2ccccc2C[C@@H]1C(=O)N1CCC(Oc2ccncc2)CC1
InChIInChI=1S/C21H25N3O2/c1-23-15-17-5-3-2-4-16(17)14-20(23)21(25)24-12-8-19(9-13-24)26-18-6-10-22-11-7-18/h2-7,10-11,19-20H,8-9,12-15H2,1H3/t20-/m1/s1
InChIKeyKBPCQYWBTPXORX-HXUWFJFHSA-N
XLogP2.51
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone?
The IUPAC name of [(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone (CID 124752647) is [(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone.
What is the SMILES notation for [(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone?
The canonical SMILES for [(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone is CN1Cc2ccccc2C[C@@H]1C(=O)N1CCC(Oc2ccncc2)CC1.
What is the InChIKey of [(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone?
The InChIKey is KBPCQYWBTPXORX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-23-15-17-5-3-2-4-16(17)14-20(23)21(25)24-12-8-19(9-13-24)26-18-6-10-22-11-7-18/h2-7,10-11,19-20H,8-9,12-15H2,1H3/t20-/m1/s1.
What are the key properties of [(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone?
[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone has a molecular weight of 351.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone is sourced from PubChem (CID 124752647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).