3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid

C16H17NO2 — CID 117391433

IUPAC3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid
SMILESCc1cc2ccc(C(CC(=O)O)C3CC3)cc2cn1
InChIInChI=1S/C16H17NO2/c1-10-6-12-4-5-13(7-14(12)9-17-10)15(8-16(18)19)11-2-3-11/h4-7,9,11,15H,2-3,8H2,1H3,(H,18,19)
InChIKeyUBLPQYMZQCWLDH-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.51
Rot. Bonds4

About 3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid

3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid (PubChem CID 117391433) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid
PubChem CID117391433
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid
SMILESCc1cc2ccc(C(CC(=O)O)C3CC3)cc2cn1
InChIInChI=1S/C16H17NO2/c1-10-6-12-4-5-13(7-14(12)9-17-10)15(8-16(18)19)11-2-3-11/h4-7,9,11,15H,2-3,8H2,1H3,(H,18,19)
InChIKeyUBLPQYMZQCWLDH-UHFFFAOYSA-N
XLogP3.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-3-(6-methyl-3-pyridinyl)propanoic acid
CID 83819863
3-(1,2-benzothiazol-6-yl)-3-cyclopropylpropanoic acid
CID 117370834
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
2-amino-2-(3-methylisoquinolin-7-yl)acetic acid
CID 117308063
3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid
CID 117107841
3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117453862
3-cyclopropyl-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 112512772
3-cyclopropyl-3-(3-methyl-1,2-benzoxazol-6-yl)propanoic acid
CID 117364715
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246
3-cyclopropyl-3-(2-oxo-1H-quinoxalin-6-yl)propanoic acid
CID 117399042

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid (CID 117391433) is 3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid is Cc1cc2ccc(C(CC(=O)O)C3CC3)cc2cn1.
What is the InChIKey of 3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid?
The InChIKey is UBLPQYMZQCWLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-10-6-12-4-5-13(7-14(12)9-17-10)15(8-16(18)19)11-2-3-11/h4-7,9,11,15H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid?
3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid has a molecular weight of 255.32 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid is sourced from PubChem (CID 117391433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).