2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H19N3O3 — CID 61405141

IUPAC2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)N1CCNCC1
InChIInChI=1S/C15H19N3O3/c19-14(20)13-9-11-3-1-2-4-12(11)10-18(13)15(21)17-7-5-16-6-8-17/h1-4,13,16H,5-10H2,(H,19,20)
InChIKeyNBYLBJIMVYETKA-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.52
Rot. Bonds1

About 2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 61405141) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID61405141
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)N1CCNCC1
InChIInChI=1S/C15H19N3O3/c19-14(20)13-9-11-3-1-2-4-12(11)10-18(13)15(21)17-7-5-16-6-8-17/h1-4,13,16H,5-10H2,(H,19,20)
InChIKeyNBYLBJIMVYETKA-UHFFFAOYSA-N
XLogP0.52
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62944005
(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158579
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158768
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895614
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132

Frequently Asked Questions

What is the IUPAC name of 2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 61405141) is 2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)N1CCNCC1.
What is the InChIKey of 2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is NBYLBJIMVYETKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c19-14(20)13-9-11-3-1-2-4-12(11)10-18(13)15(21)17-7-5-16-6-8-17/h1-4,13,16H,5-10H2,(H,19,20).
What are the key properties of 2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61405141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).