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

C18H22N4O2 — CID 110108608

IUPAC[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCc4ccccc4C3)C2)n1
InChIInChI=1S/C18H22N4O2/c1-20-8-7-15(19-20)18(24)22-11-16(17(23)12-22)21-9-6-13-4-2-3-5-14(13)10-21/h2-5,7-8,16-17,23H,6,9-12H2,1H3/t16-,17-/m1/s1
InChIKeyPXXZZKOPNFWIPJ-IAGOWNOFSA-N
MW326.40 g/mol
LogP0.66
Rot. Bonds2

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

[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 110108608) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID110108608
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCc4ccccc4C3)C2)n1
InChIInChI=1S/C18H22N4O2/c1-20-8-7-15(19-20)18(24)22-11-16(17(23)12-22)21-9-6-13-4-2-3-5-14(13)10-21/h2-5,7-8,16-17,23H,6,9-12H2,1H3/t16-,17-/m1/s1
InChIKeyPXXZZKOPNFWIPJ-IAGOWNOFSA-N
XLogP0.66
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 110108608) is [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCc4ccccc4C3)C2)n1.
What is the InChIKey of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is PXXZZKOPNFWIPJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-20-8-7-15(19-20)18(24)22-11-16(17(23)12-22)21-9-6-13-4-2-3-5-14(13)10-21/h2-5,7-8,16-17,23H,6,9-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 326.40 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 110108608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).