(3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H23N3O4 — CID 125136931

IUPAC(3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1nc(C2CCCC2)no1
InChIInChI=1S/C20H23N3O4/c24-18(10-9-17-21-19(22-27-17)13-5-1-2-6-13)23-12-15-8-4-3-7-14(15)11-16(23)20(25)26/h3-4,7-8,13,16H,1-2,5-6,9-12H2,(H,25,26)/t16-/m0/s1
InChIKeyNEPDBDAMDZOTOE-INIZCTEOSA-N
MW369.42 g/mol
LogP2.70
Rot. Bonds5

About (3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125136931) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125136931
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1nc(C2CCCC2)no1
InChIInChI=1S/C20H23N3O4/c24-18(10-9-17-21-19(22-27-17)13-5-1-2-6-13)23-12-15-8-4-3-7-14(15)11-16(23)20(25)26/h3-4,7-8,13,16H,1-2,5-6,9-12H2,(H,25,26)/t16-/m0/s1
InChIKeyNEPDBDAMDZOTOE-INIZCTEOSA-N
XLogP2.70
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125136931) is (3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1nc(C2CCCC2)no1.
What is the InChIKey of (3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is NEPDBDAMDZOTOE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N3O4/c24-18(10-9-17-21-19(22-27-17)13-5-1-2-6-13)23-12-15-8-4-3-7-14(15)11-16(23)20(25)26/h3-4,7-8,13,16H,1-2,5-6,9-12H2,(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125136931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).