2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline

C19H21N5 — CID 4039456

IUPAC2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline
SMILESCN1C(c2nnnn2-c2ccccc2)c2ccccc2CC1(C)C
InChIInChI=1S/C19H21N5/c1-19(2)13-14-9-7-8-12-16(14)17(23(19)3)18-20-21-22-24(18)15-10-5-4-6-11-15/h4-12,17H,13H2,1-3H3
InChIKeyBVAREBUAIHEREW-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.02
Rot. Bonds2

About 2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline

2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline (PubChem CID 4039456) has the molecular formula C19H21N5 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline.

Molecular Properties

Compound Name2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline
PubChem CID4039456
Molecular FormulaC19H21N5
Molecular Weight319.41 g/mol
Exact Mass319.18
IUPAC Name2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline
SMILESCN1C(c2nnnn2-c2ccccc2)c2ccccc2CC1(C)C
InChIInChI=1S/C19H21N5/c1-19(2)13-14-9-7-8-12-16(14)17(23(19)3)18-20-21-22-24(18)15-10-5-4-6-11-15/h4-12,17H,13H2,1-3H3
InChIKeyBVAREBUAIHEREW-UHFFFAOYSA-N
XLogP3.02
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline?
The IUPAC name of 2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline (CID 4039456) is 2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline.
What is the SMILES notation for 2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline?
The canonical SMILES for 2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline is CN1C(c2nnnn2-c2ccccc2)c2ccccc2CC1(C)C.
What is the InChIKey of 2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline?
The InChIKey is BVAREBUAIHEREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5/c1-19(2)13-14-9-7-8-12-16(14)17(23(19)3)18-20-21-22-24(18)15-10-5-4-6-11-15/h4-12,17H,13H2,1-3H3.
What are the key properties of 2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline?
2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline has a molecular weight of 319.41 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline is sourced from PubChem (CID 4039456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).