6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one

C22H23NO3 — CID 171359865

IUPAC6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(C(=O)N3CC(O)C(Cc4ccccc4)C3)ccc21
InChIInChI=1S/C22H23NO3/c24-20-8-4-7-16-12-17(9-10-19(16)20)22(26)23-13-18(21(25)14-23)11-15-5-2-1-3-6-15/h1-3,5-6,9-10,12,18,21,25H,4,7-8,11,13-14H2
InChIKeyPWUCDQGQZKWHEP-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.88
Rot. Bonds3

About 6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one

6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 171359865) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID171359865
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(C(=O)N3CC(O)C(Cc4ccccc4)C3)ccc21
InChIInChI=1S/C22H23NO3/c24-20-8-4-7-16-12-17(9-10-19(16)20)22(26)23-13-18(21(25)14-23)11-15-5-2-1-3-6-15/h1-3,5-6,9-10,12,18,21,25H,4,7-8,11,13-14H2
InChIKeyPWUCDQGQZKWHEP-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one (CID 171359865) is 6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2cc(C(=O)N3CC(O)C(Cc4ccccc4)C3)ccc21.
What is the InChIKey of 6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is PWUCDQGQZKWHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-20-8-4-7-16-12-17(9-10-19(16)20)22(26)23-13-18(21(25)14-23)11-15-5-2-1-3-6-15/h1-3,5-6,9-10,12,18,21,25H,4,7-8,11,13-14H2.
What are the key properties of 6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one?
6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 349.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-benzyl-4-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 171359865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).