(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone

C14H18ClN3O — CID 82584658

IUPAC(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone
SMILESO=C(C1CNCc2cc(Cl)ccc21)N1CCNCC1
InChIInChI=1S/C14H18ClN3O/c15-11-1-2-12-10(7-11)8-17-9-13(12)14(19)18-5-3-16-4-6-18/h1-2,7,13,16-17H,3-6,8-9H2
InChIKeyZZTZSOQNSYXMMF-UHFFFAOYSA-N
MW279.77 g/mol
LogP0.96
Rot. Bonds1

About (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone

(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone (PubChem CID 82584658) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone
PubChem CID82584658
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone
SMILESO=C(C1CNCc2cc(Cl)ccc21)N1CCNCC1
InChIInChI=1S/C14H18ClN3O/c15-11-1-2-12-10(7-11)8-17-9-13(12)14(19)18-5-3-16-4-6-18/h1-2,7,13,16-17H,3-6,8-9H2
InChIKeyZZTZSOQNSYXMMF-UHFFFAOYSA-N
XLogP0.96
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone?
The IUPAC name of (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone (CID 82584658) is (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone.
What is the SMILES notation for (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone?
The canonical SMILES for (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone is O=C(C1CNCc2cc(Cl)ccc21)N1CCNCC1.
What is the InChIKey of (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone?
The InChIKey is ZZTZSOQNSYXMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-11-1-2-12-10(7-11)8-17-9-13(12)14(19)18-5-3-16-4-6-18/h1-2,7,13,16-17H,3-6,8-9H2.
What are the key properties of (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone?
(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone has a molecular weight of 279.77 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)-piperazin-1-ylmethanone is sourced from PubChem (CID 82584658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).