isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone

C15H14N6O — CID 146108181

IUPACisoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2ccncc2c1)N1CCC(c2nn[nH]n2)C1
InChIInChI=1S/C15H14N6O/c22-15(11-2-1-10-3-5-16-8-13(10)7-11)21-6-4-12(9-21)14-17-19-20-18-14/h1-3,5,7-8,12H,4,6,9H2,(H,17,18,19,20)
InChIKeyCOXNPTXPUNUFOP-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.38
Rot. Bonds2

About isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone

isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 146108181) has the molecular formula C15H14N6O and a molecular weight of 294.32 g/mol. Its IUPAC name is isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID146108181
Molecular FormulaC15H14N6O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Nameisoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2ccncc2c1)N1CCC(c2nn[nH]n2)C1
InChIInChI=1S/C15H14N6O/c22-15(11-2-1-10-3-5-16-8-13(10)7-11)21-6-4-12(9-21)14-17-19-20-18-14/h1-3,5,7-8,12H,4,6,9H2,(H,17,18,19,20)
InChIKeyCOXNPTXPUNUFOP-UHFFFAOYSA-N
XLogP1.38
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone (CID 146108181) is isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc2ccncc2c1)N1CCC(c2nn[nH]n2)C1.
What is the InChIKey of isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is COXNPTXPUNUFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O/c22-15(11-2-1-10-3-5-16-8-13(10)7-11)21-6-4-12(9-21)14-17-19-20-18-14/h1-3,5,7-8,12H,4,6,9H2,(H,17,18,19,20).
What are the key properties of isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 294.32 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 146108181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).