1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline

C20H23N5O — CID 4519665

IUPAC1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline
SMILESCOc1ccc(-n2nnnc2C2c3ccccc3CC(C)(C)N2C)cc1
InChIInChI=1S/C20H23N5O/c1-20(2)13-14-7-5-6-8-17(14)18(24(20)3)19-21-22-23-25(19)15-9-11-16(26-4)12-10-15/h5-12,18H,13H2,1-4H3
InChIKeyUILQWCDDYAJXJZ-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.03
Rot. Bonds3

About 1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline

1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline (PubChem CID 4519665) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline
PubChem CID4519665
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline
SMILESCOc1ccc(-n2nnnc2C2c3ccccc3CC(C)(C)N2C)cc1
InChIInChI=1S/C20H23N5O/c1-20(2)13-14-7-5-6-8-17(14)18(24(20)3)19-21-22-23-25(19)15-9-11-16(26-4)12-10-15/h5-12,18H,13H2,1-4H3
InChIKeyUILQWCDDYAJXJZ-UHFFFAOYSA-N
XLogP3.03
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline?
The IUPAC name of 1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline (CID 4519665) is 1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline?
The canonical SMILES for 1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline is COc1ccc(-n2nnnc2C2c3ccccc3CC(C)(C)N2C)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline?
The InChIKey is UILQWCDDYAJXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-20(2)13-14-7-5-6-8-17(14)18(24(20)3)19-21-22-23-25(19)15-9-11-16(26-4)12-10-15/h5-12,18H,13H2,1-4H3.
What are the key properties of 1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline?
1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline has a molecular weight of 349.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)tetrazol-5-yl]-2,3,3-trimethyl-1,4-dihydroisoquinoline is sourced from PubChem (CID 4519665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).