1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one

C22H25NO2 — CID 141007351

IUPAC1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one
SMILESCCCCCC#Cc1ccc(N2C(=O)CCC2CO)c2ccccc12
InChIInChI=1S/C22H25NO2/c1-2-3-4-5-6-9-17-12-14-21(20-11-8-7-10-19(17)20)23-18(16-24)13-15-22(23)25/h7-8,10-12,14,18,24H,2-5,13,15-16H2,1H3
InChIKeyQDYIYMUHONUCCT-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.26
Rot. Bonds5

About 1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one

1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 141007351) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one
PubChem CID141007351
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one
SMILESCCCCCC#Cc1ccc(N2C(=O)CCC2CO)c2ccccc12
InChIInChI=1S/C22H25NO2/c1-2-3-4-5-6-9-17-12-14-21(20-11-8-7-10-19(17)20)23-18(16-24)13-15-22(23)25/h7-8,10-12,14,18,24H,2-5,13,15-16H2,1H3
InChIKeyQDYIYMUHONUCCT-UHFFFAOYSA-N
XLogP4.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-(2-tert-butylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one
CID 101074916
6-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 76070615
6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 76070616
6-[2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 90186935
(5R)-1-(4-hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one
CID 57791893
(5R)-1-(4-tert-butylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one
CID 57929568
1-(4-Tert-butylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one
CID 68023896
1-(4-Hexylphenyl)-5-(hydroxymethyl)pyrrolidin-2-one
CID 70667381
(5R)-1-[4-[(2S)-heptan-2-yl]phenyl]-5-(hydroxymethyl)pyrrolidin-2-one
CID 89983504
(2S)-1-naphthalen-1-yl-5-oxopyrrolidine-2-carboxylic acid
CID 117979722
1-(Naphthalen-1-yl)-5-oxopyrrolidine-2-carboxylic acid
CID 121209164
(3R,4S,5S)-5-(hydroxymethyl)-1-naphthalen-1-yl-4-phenyl-3-propan-2-ylpyrrolidin-2-one
CID 142645877

Frequently Asked Questions

What is the IUPAC name of 1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one (CID 141007351) is 1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one is CCCCCC#Cc1ccc(N2C(=O)CCC2CO)c2ccccc12.
What is the InChIKey of 1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is QDYIYMUHONUCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-2-3-4-5-6-9-17-12-14-21(20-11-8-7-10-19(17)20)23-18(16-24)13-15-22(23)25/h7-8,10-12,14,18,24H,2-5,13,15-16H2,1H3.
What are the key properties of 1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one?
1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 335.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hept-1-ynylnaphthalen-1-yl)-5-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 141007351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).