(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H18N2O3 — CID 64609548

IUPAC(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)CC1CNC1
InChIInChI=1S/C15H18N2O3/c18-14(5-10-7-16-8-10)17-9-12-4-2-1-3-11(12)6-13(17)15(19)20/h1-4,10,13,16H,5-9H2,(H,19,20)/t13-/m1/s1
InChIKeyOVAIDRAXLLVUAF-CYBMUJFWSA-N
MW274.32 g/mol
LogP0.63
Rot. Bonds3

About (3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 64609548) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID64609548
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)CC1CNC1
InChIInChI=1S/C15H18N2O3/c18-14(5-10-7-16-8-10)17-9-12-4-2-1-3-11(12)6-13(17)15(19)20/h1-4,10,13,16H,5-9H2,(H,19,20)/t13-/m1/s1
InChIKeyOVAIDRAXLLVUAF-CYBMUJFWSA-N
XLogP0.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-[2-(1-aminocyclobutyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895601
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(3S)-2-[2-(cyclopropylmethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126441661
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
(3R)-2-[2-(cyclopropylmethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126441662
(3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 81172948
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895614
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 64609548) is (3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1C(=O)CC1CNC1.
What is the InChIKey of (3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OVAIDRAXLLVUAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(5-10-7-16-8-10)17-9-12-4-2-1-3-11(12)6-13(17)15(19)20/h1-4,10,13,16H,5-9H2,(H,19,20)/t13-/m1/s1.
What are the key properties of (3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 64609548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).