2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid

C16H18N2O2 — CID 104505277

IUPAC2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cncc3ccccc23)C1
InChIInChI=1S/C16H18N2O2/c19-16(20)7-12-5-6-18(10-12)11-14-9-17-8-13-3-1-2-4-15(13)14/h1-4,8-9,12H,5-7,10-11H2,(H,19,20)
InChIKeyZBBFNJUTBFJGDS-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.53
Rot. Bonds4

About 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid

2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid (PubChem CID 104505277) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid
PubChem CID104505277
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cncc3ccccc23)C1
InChIInChI=1S/C16H18N2O2/c19-16(20)7-12-5-6-18(10-12)11-14-9-17-8-13-3-1-2-4-15(13)14/h1-4,8-9,12H,5-7,10-11H2,(H,19,20)
InChIKeyZBBFNJUTBFJGDS-UHFFFAOYSA-N
XLogP2.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 104505267
2-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]acetic acid
CID 66413002
2-[1-[(5-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]acetic acid
CID 102877523
4-(piperazin-1-ylmethyl)isoquinoline
CID 84791624
2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid
CID 63738099
2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 114058142
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-[1-[(3-cyclopropylimidazol-4-yl)methyl]pyrrolidin-3-yl]acetic acid
CID 66141891
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
2-isoquinolin-4-yl-1-(2-phenylazetidin-1-yl)ethanone
CID 166348905
1-ethyl-3-[[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]methyl]urea
CID 56739137
2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 107118829

Frequently Asked Questions

What is the IUPAC name of 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid (CID 104505277) is 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(Cc2cncc3ccccc23)C1.
What is the InChIKey of 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is ZBBFNJUTBFJGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-16(20)7-12-5-6-18(10-12)11-14-9-17-8-13-3-1-2-4-15(13)14/h1-4,8-9,12H,5-7,10-11H2,(H,19,20).
What are the key properties of 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid?
2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 270.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 104505277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).