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

C19H21N5 — CID 858122

IUPAC2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(CCn2nnnc2CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H21N5/c1-2-6-16(7-3-1)10-13-24-19(20-21-22-24)15-23-12-11-17-8-4-5-9-18(17)14-23/h1-9H,10-15H2
InChIKeyICQTXNKRKHYHRS-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.47
Rot. Bonds5

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

2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 858122) has the molecular formula C19H21N5 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID858122
Molecular FormulaC19H21N5
Molecular Weight319.41 g/mol
Exact Mass319.18
IUPAC Name2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(CCn2nnnc2CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H21N5/c1-2-6-16(7-3-1)10-13-24-19(20-21-22-24)15-23-12-11-17-8-4-5-9-18(17)14-23/h1-9H,10-15H2
InChIKeyICQTXNKRKHYHRS-UHFFFAOYSA-N
XLogP2.47
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 858122) is 2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is c1ccc(CCn2nnnc2CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ICQTXNKRKHYHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5/c1-2-6-16(7-3-1)10-13-24-19(20-21-22-24)15-23-12-11-17-8-4-5-9-18(17)14-23/h1-9H,10-15H2.
What are the key properties of 2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 319.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 858122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).