2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C18H25N3O3 — CID 134081073

IUPAC2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCCCC1CC(C(=O)N2CCc3ccccc3C2CC(=O)O)NN1
InChIInChI=1S/C18H25N3O3/c1-2-5-13-10-15(20-19-13)18(24)21-9-8-12-6-3-4-7-14(12)16(21)11-17(22)23/h3-4,6-7,13,15-16,19-20H,2,5,8-11H2,1H3,(H,22,23)
InChIKeyNLGGQECATSRXKG-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.62
Rot. Bonds5

About 2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 134081073) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID134081073
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCCCC1CC(C(=O)N2CCc3ccccc3C2CC(=O)O)NN1
InChIInChI=1S/C18H25N3O3/c1-2-5-13-10-15(20-19-13)18(24)21-9-8-12-6-3-4-7-14(12)16(21)11-17(22)23/h3-4,6-7,13,15-16,19-20H,2,5,8-11H2,1H3,(H,22,23)
InChIKeyNLGGQECATSRXKG-UHFFFAOYSA-N
XLogP1.62
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperidin-1-yl)-(5-propylpyrazolidin-3-yl)methanone
CID 75257598
2-[2-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347060
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone
CID 99822695
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
CID 97248620
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-[(1R)-2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 97285133
[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone
CID 133126967
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 95330584
(6-nitro-2,3-dihydroindol-1-yl)-(5-propylpyrazolidin-3-yl)methanone
CID 52991063
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 134081073) is 2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is CCCC1CC(C(=O)N2CCc3ccccc3C2CC(=O)O)NN1.
What is the InChIKey of 2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is NLGGQECATSRXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-5-13-10-15(20-19-13)18(24)21-9-8-12-6-3-4-7-14(12)16(21)11-17(22)23/h3-4,6-7,13,15-16,19-20H,2,5,8-11H2,1H3,(H,22,23).
What are the key properties of 2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 331.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-propylpyrazolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 134081073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).