[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone

C20H23N3O2 — CID 110108607

IUPAC[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCc4ccccc4C3)C2)cn1
InChIInChI=1S/C20H23N3O2/c1-14-6-7-16(10-21-14)20(25)23-12-18(19(24)13-23)22-9-8-15-4-2-3-5-17(15)11-22/h2-7,10,18-19,24H,8-9,11-13H2,1H3/t18-,19-/m1/s1
InChIKeyTYDVWEVEVALTSA-RTBURBONSA-N
MW337.42 g/mol
LogP1.63
Rot. Bonds2

About [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone

[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 110108607) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID110108607
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCc4ccccc4C3)C2)cn1
InChIInChI=1S/C20H23N3O2/c1-14-6-7-16(10-21-14)20(25)23-12-18(19(24)13-23)22-9-8-15-4-2-3-5-17(15)11-22/h2-7,10,18-19,24H,8-9,11-13H2,1H3/t18-,19-/m1/s1
InChIKeyTYDVWEVEVALTSA-RTBURBONSA-N
XLogP1.63
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone (CID 110108607) is [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCc4ccccc4C3)C2)cn1.
What is the InChIKey of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is TYDVWEVEVALTSA-RTBURBONSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-6-7-16(10-21-14)20(25)23-12-18(19(24)13-23)22-9-8-15-4-2-3-5-17(15)11-22/h2-7,10,18-19,24H,8-9,11-13H2,1H3/t18-,19-/m1/s1.
What are the key properties of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 337.42 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 110108607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).