3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid

C18H21N5O2 — CID 67441085

IUPAC3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid
SMILESO=C(O)C1NCCN(c2ccc3c(c2)CNCC3)C1c1ncccn1
InChIInChI=1S/C18H21N5O2/c24-18(25)15-16(17-21-5-1-6-22-17)23(9-8-20-15)14-3-2-12-4-7-19-11-13(12)10-14/h1-3,5-6,10,15-16,19-20H,4,7-9,11H2,(H,24,25)
InChIKeyAJBKAYRHABOYFN-UHFFFAOYSA-N
MW339.40 g/mol
LogP0.73
Rot. Bonds3

About 3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid

3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid (PubChem CID 67441085) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid
PubChem CID67441085
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid
SMILESO=C(O)C1NCCN(c2ccc3c(c2)CNCC3)C1c1ncccn1
InChIInChI=1S/C18H21N5O2/c24-18(25)15-16(17-21-5-1-6-22-17)23(9-8-20-15)14-3-2-12-4-7-19-11-13(12)10-14/h1-3,5-6,10,15-16,19-20H,4,7-9,11H2,(H,24,25)
InChIKeyAJBKAYRHABOYFN-UHFFFAOYSA-N
XLogP0.73
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

7-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 82582743
6-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 63902170
N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 79015224
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
CID 169460589
acetamide;1,2,3,4-tetrahydroisoquinoline
CID 67612975
6-(4-fluoropiperidin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 175999345
1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,3-diazinane-2,4-dione;hydrochloride
CID 168870506
1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-triazole-3,5-diamine
CID 175862728
[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 107217446
1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid
CID 67161114
bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)
CID 171932237
3-oxo-2,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 145294658

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid?
The IUPAC name of 3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid (CID 67441085) is 3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for 3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid?
The canonical SMILES for 3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid is O=C(O)C1NCCN(c2ccc3c(c2)CNCC3)C1c1ncccn1.
What is the InChIKey of 3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid?
The InChIKey is AJBKAYRHABOYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c24-18(25)15-16(17-21-5-1-6-22-17)23(9-8-20-15)14-3-2-12-4-7-19-11-13(12)10-14/h1-3,5-6,10,15-16,19-20H,4,7-9,11H2,(H,24,25).
What are the key properties of 3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid?
3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 67441085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).