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

C22H27N5 — CID 647716

IUPAC2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27N5/c1-16-9-11-18(12-10-16)20(21-23-24-25-27(21)22(2,3)4)26-14-13-17-7-5-6-8-19(17)15-26/h5-12,20H,13-15H2,1-4H3
InChIKeyCBUXLBWPDJERIO-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.88
Rot. Bonds3

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

2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 647716) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID647716
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27N5/c1-16-9-11-18(12-10-16)20(21-23-24-25-27(21)22(2,3)4)26-14-13-17-7-5-6-8-19(17)15-26/h5-12,20H,13-15H2,1-4H3
InChIKeyCBUXLBWPDJERIO-UHFFFAOYSA-N
XLogP3.88
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 647716) is 2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is CBUXLBWPDJERIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-16-9-11-18(12-10-16)20(21-23-24-25-27(21)22(2,3)4)26-14-13-17-7-5-6-8-19(17)15-26/h5-12,20H,13-15H2,1-4H3.
What are the key properties of 2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 361.49 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyltetrazol-5-yl)-(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 647716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).