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2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline

C19H23N5O — CID 118110398

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

IUPAC2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)n1nnnc1C(c1ccco1)N1CCc2ccccc2C1
InChIInChI=1S/C19H23N5O/c1-19(2,3)24-18(20-21-22-24)17(16-9-6-12-25-16)23-11-10-14-7-4-5-8-15(14)13-23/h4-9,12,17H,10-11,13H2,1-3H3
InChIKeyMMEZOSPGAGIXQC-UHFFFAOYSA-N
MW337.43 g/mol
LogP3.17
Rot. Bonds3

About 2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 118110398) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID118110398
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)n1nnnc1C(c1ccco1)N1CCc2ccccc2C1
InChIInChI=1S/C19H23N5O/c1-19(2,3)24-18(20-21-22-24)17(16-9-6-12-25-16)23-11-10-14-7-4-5-8-15(14)13-23/h4-9,12,17H,10-11,13H2,1-3H3
InChIKeyMMEZOSPGAGIXQC-UHFFFAOYSA-N
XLogP3.17
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 118110398) is 2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline is CC(C)(C)n1nnnc1C(c1ccco1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is MMEZOSPGAGIXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-19(2,3)24-18(20-21-22-24)17(16-9-6-12-25-16)23-11-10-14-7-4-5-8-15(14)13-23/h4-9,12,17H,10-11,13H2,1-3H3.
What are the key properties of 2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 337.43 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 118110398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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