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

C19H21N5O — CID 858593

IUPAC2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(Cn2nnnc2CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H21N5O/c1-25-18-8-6-15(7-9-18)12-24-19(20-21-22-24)14-23-11-10-16-4-2-3-5-17(16)13-23/h2-9H,10-14H2,1H3
InChIKeyFUFKKSHXPNMNLY-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.29
Rot. Bonds5

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

2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 858593) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID858593
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(Cn2nnnc2CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H21N5O/c1-25-18-8-6-15(7-9-18)12-24-19(20-21-22-24)14-23-11-10-16-4-2-3-5-17(16)13-23/h2-9H,10-14H2,1H3
InChIKeyFUFKKSHXPNMNLY-UHFFFAOYSA-N
XLogP2.29
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 858593) is 2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc(Cn2nnnc2CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FUFKKSHXPNMNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-25-18-8-6-15(7-9-18)12-24-19(20-21-22-24)14-23-11-10-16-4-2-3-5-17(16)13-23/h2-9H,10-14H2,1H3.
What are the key properties of 2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 335.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 858593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).