2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline

C22H22N6O — CID 3697539

IUPAC2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCCc1ccnc(-n2nnnc2CN2CCc3ccccc3C2c2ccco2)c1
InChIInChI=1S/C22H22N6O/c1-2-16-9-11-23-20(14-16)28-21(24-25-26-28)15-27-12-10-17-6-3-4-7-18(17)22(27)19-8-5-13-29-19/h3-9,11,13-14,22H,2,10,12,15H2,1H3
InChIKeyCSHGTJLQHWLOBE-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.36
Rot. Bonds5

About 2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline

2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 3697539) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID3697539
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCCc1ccnc(-n2nnnc2CN2CCc3ccccc3C2c2ccco2)c1
InChIInChI=1S/C22H22N6O/c1-2-16-9-11-23-20(14-16)28-21(24-25-26-28)15-27-12-10-17-6-3-4-7-18(17)22(27)19-8-5-13-29-19/h3-9,11,13-14,22H,2,10,12,15H2,1H3
InChIKeyCSHGTJLQHWLOBE-UHFFFAOYSA-N
XLogP3.36
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline (CID 3697539) is 2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline is CCc1ccnc(-n2nnnc2CN2CCc3ccccc3C2c2ccco2)c1.
What is the InChIKey of 2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is CSHGTJLQHWLOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-2-16-9-11-23-20(14-16)28-21(24-25-26-28)15-27-12-10-17-6-3-4-7-18(17)22(27)19-8-5-13-29-19/h3-9,11,13-14,22H,2,10,12,15H2,1H3.
What are the key properties of 2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline?
2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 386.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-ethyl-2-pyridinyl)tetrazol-5-yl]methyl]-1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3697539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).