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

C28H33N5O — CID 118110400

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccccc1C(c1nnnn1C12CC3CC(CC(C3)C1)C2)N1CCc2ccccc2C1
InChIInChI=1S/C28H33N5O/c1-34-25-9-5-4-8-24(25)26(32-11-10-22-6-2-3-7-23(22)18-32)27-29-30-31-33(27)28-15-19-12-20(16-28)14-21(13-19)17-28/h2-9,19-21,26H,10-18H2,1H3
InChIKeyYMZGUOGGUCRZQU-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.75
Rot. Bonds5

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

2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 118110400) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID118110400
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccccc1C(c1nnnn1C12CC3CC(CC(C3)C1)C2)N1CCc2ccccc2C1
InChIInChI=1S/C28H33N5O/c1-34-25-9-5-4-8-24(25)26(32-11-10-22-6-2-3-7-23(22)18-32)27-29-30-31-33(27)28-15-19-12-20(16-28)14-21(13-19)17-28/h2-9,19-21,26H,10-18H2,1H3
InChIKeyYMZGUOGGUCRZQU-UHFFFAOYSA-N
XLogP4.75
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 118110400) is 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is COc1ccccc1C(c1nnnn1C12CC3CC(CC(C3)C1)C2)N1CCc2ccccc2C1.
What is the InChIKey of 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is YMZGUOGGUCRZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-34-25-9-5-4-8-24(25)26(32-11-10-22-6-2-3-7-23(22)18-32)27-29-30-31-33(27)28-15-19-12-20(16-28)14-21(13-19)17-28/h2-9,19-21,26H,10-18H2,1H3.
What are the key properties of 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 455.61 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 118110400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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