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

C17H21NO4 — CID 124609302

IUPAC(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)C[C@@H]1CCCCO1
InChIInChI=1S/C17H21NO4/c19-16(10-14-7-3-4-8-22-14)18-11-13-6-2-1-5-12(13)9-15(18)17(20)21/h1-2,5-6,14-15H,3-4,7-11H2,(H,20,21)/t14-,15+/m0/s1
InChIKeyUEWCKXSPYNQQKE-LSDHHAIUSA-N
MW303.36 g/mol
LogP1.98
Rot. Bonds3

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

(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 124609302) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID124609302
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)C[C@@H]1CCCCO1
InChIInChI=1S/C17H21NO4/c19-16(10-14-7-3-4-8-22-14)18-11-13-6-2-1-5-12(13)9-15(18)17(20)21/h1-2,5-6,14-15H,3-4,7-11H2,(H,20,21)/t14-,15+/m0/s1
InChIKeyUEWCKXSPYNQQKE-LSDHHAIUSA-N
XLogP1.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875186
(3R)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057206
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104855601
(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
(3S)-2-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125119871
(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
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
(3S)-2-[2-(cyclopropylmethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126441661
(3R)-2-[2-(cyclopropylmethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126441662
(3S)-2-[2-[(2R)-morpholin-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 125119699

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 124609302) is (3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1C(=O)C[C@@H]1CCCCO1.
What is the InChIKey of (3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is UEWCKXSPYNQQKE-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21NO4/c19-16(10-14-7-3-4-8-22-14)18-11-13-6-2-1-5-12(13)9-15(18)17(20)21/h1-2,5-6,14-15H,3-4,7-11H2,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of (3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 124609302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).