8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline

C13H16ClN5 — CID 139013594

IUPAC8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(c1nnnn1C)N1CCc2cccc(Cl)c2C1
InChIInChI=1S/C13H16ClN5/c1-9(13-15-16-17-18(13)2)19-7-6-10-4-3-5-12(14)11(10)8-19/h3-5,9H,6-8H2,1-2H3
InChIKeyZLRIBESIFRJONU-UHFFFAOYSA-N
MW277.76 g/mol
LogP1.98
Rot. Bonds2

About 8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline

8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 139013594) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID139013594
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(c1nnnn1C)N1CCc2cccc(Cl)c2C1
InChIInChI=1S/C13H16ClN5/c1-9(13-15-16-17-18(13)2)19-7-6-10-4-3-5-12(14)11(10)8-19/h3-5,9H,6-8H2,1-2H3
InChIKeyZLRIBESIFRJONU-UHFFFAOYSA-N
XLogP1.98
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline (CID 139013594) is 8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline is CC(c1nnnn1C)N1CCc2cccc(Cl)c2C1.
What is the InChIKey of 8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZLRIBESIFRJONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-9(13-15-16-17-18(13)2)19-7-6-10-4-3-5-12(14)11(10)8-19/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline?
8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 277.76 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 139013594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).