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

C16H18N2O2 — CID 104505267

IUPAC2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cc1cncc2ccccc12
InChIInChI=1S/C16H18N2O2/c19-16(20)8-14-5-3-7-18(14)11-13-10-17-9-12-4-1-2-6-15(12)13/h1-2,4,6,9-10,14H,3,5,7-8,11H2,(H,19,20)
InChIKeyRZOKBWXCKMJXAK-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.67
Rot. Bonds4

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

2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 104505267) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid
PubChem CID104505267
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cc1cncc2ccccc12
InChIInChI=1S/C16H18N2O2/c19-16(20)8-14-5-3-7-18(14)11-13-10-17-9-12-4-1-2-6-15(12)13/h1-2,4,6,9-10,14H,3,5,7-8,11H2,(H,19,20)
InChIKeyRZOKBWXCKMJXAK-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid
CID 104505277
2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 80702676
2-[1-(isoquinolin-4-ylmethyl)piperidin-2-yl]-N-methylethanamine
CID 104504380
2-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 66413596
2-[1-[(6-fluoroquinolin-8-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 61371323
2-[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370722
2-[1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 112641386
1-[1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758703
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
[1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]methanamine
CID 43187015
2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 107701806
1-[1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]propan-2-one
CID 79546140

Frequently Asked Questions

What is the IUPAC name of 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid (CID 104505267) is 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1Cc1cncc2ccccc12.
What is the InChIKey of 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is RZOKBWXCKMJXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-16(20)8-14-5-3-7-18(14)11-13-10-17-9-12-4-1-2-6-15(12)13/h1-2,4,6,9-10,14H,3,5,7-8,11H2,(H,19,20).
What are the key properties of 2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid?
2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 270.33 g/mol, XLogP of 2.67, 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-2-yl]acetic acid is sourced from PubChem (CID 104505267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).