(2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone

C17H21N3O2 — CID 71877416

IUPAC(2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone
SMILESCOc1nc(C(=O)N2CCN(C)CC2C)cc2ccccc12
InChIInChI=1S/C17H21N3O2/c1-12-11-19(2)8-9-20(12)17(21)15-10-13-6-4-5-7-14(13)16(18-15)22-3/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyRSTVKEAACDFZHA-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.02
Rot. Bonds2

About (2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone

(2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone (PubChem CID 71877416) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone
PubChem CID71877416
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone
SMILESCOc1nc(C(=O)N2CCN(C)CC2C)cc2ccccc12
InChIInChI=1S/C17H21N3O2/c1-12-11-19(2)8-9-20(12)17(21)15-10-13-6-4-5-7-14(13)16(18-15)22-3/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyRSTVKEAACDFZHA-UHFFFAOYSA-N
XLogP2.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone?
The IUPAC name of (2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone (CID 71877416) is (2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone.
What is the SMILES notation for (2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone?
The canonical SMILES for (2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone is COc1nc(C(=O)N2CCN(C)CC2C)cc2ccccc12.
What is the InChIKey of (2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone?
The InChIKey is RSTVKEAACDFZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-11-19(2)8-9-20(12)17(21)15-10-13-6-4-5-7-14(13)16(18-15)22-3/h4-7,10,12H,8-9,11H2,1-3H3.
What are the key properties of (2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone?
(2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone has a molecular weight of 299.37 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone is sourced from PubChem (CID 71877416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).