[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate

C20H19N5O3 — CID 7399391

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccccc1-n1cnnn1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19N5O3/c1-14(19(26)24-11-10-15-6-2-3-7-16(15)12-24)28-20(27)17-8-4-5-9-18(17)25-13-21-22-23-25/h2-9,13-14H,10-12H2,1H3/t14-/m1/s1
InChIKeyCLUCULMYQKSYJK-CQSZACIVSA-N
MW377.40 g/mol
LogP1.79
Rot. Bonds4

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate (PubChem CID 7399391) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
PubChem CID7399391
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccccc1-n1cnnn1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19N5O3/c1-14(19(26)24-11-10-15-6-2-3-7-16(15)12-24)28-20(27)17-8-4-5-9-18(17)25-13-21-22-23-25/h2-9,13-14H,10-12H2,1H3/t14-/m1/s1
InChIKeyCLUCULMYQKSYJK-CQSZACIVSA-N
XLogP1.79
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate with MolForge

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Related Compounds

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
CID 46527957
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080808
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 42899893
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7399486
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844438
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524877
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859658
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859656
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664057
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7787541

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate (CID 7399391) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate is C[C@@H](OC(=O)c1ccccc1-n1cnnn1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
The InChIKey is CLUCULMYQKSYJK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-14(19(26)24-11-10-15-6-2-3-7-16(15)12-24)28-20(27)17-8-4-5-9-18(17)25-13-21-22-23-25/h2-9,13-14H,10-12H2,1H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate has a molecular weight of 377.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7399391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).