3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one

C23H25N3O4 — CID 37279964

IUPAC3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3cc4ccccc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C23H25N3O4/c1-29-18-7-8-21(30-2)17(13-18)15-25-9-11-26(12-10-25)23(28)20-14-16-5-3-4-6-19(16)22(27)24-20/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27)
InChIKeyXYNPTYGXMJJYEH-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.50
Rot. Bonds5

About 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one

3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 37279964) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID37279964
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3cc4ccccc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C23H25N3O4/c1-29-18-7-8-21(30-2)17(13-18)15-25-9-11-26(12-10-25)23(28)20-14-16-5-3-4-6-19(16)22(27)24-20/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27)
InChIKeyXYNPTYGXMJJYEH-UHFFFAOYSA-N
XLogP2.50
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one
CID 34741011
1-benzofuran-2-yl-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 37351016
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 33082416
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
(2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946117
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 37279771
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-indazol-7-yl)methanone
CID 37278337
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-phenylphenyl)methanone
CID 37280250
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37278947
(5-methoxy-1H-indol-2-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 67867873
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-indol-1-ylpropan-1-one
CID 37350399

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one (CID 37279964) is 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one is COc1ccc(OC)c(CN2CCN(C(=O)c3cc4ccccc4c(=O)[nH]3)CC2)c1.
What is the InChIKey of 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is XYNPTYGXMJJYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-29-18-7-8-21(30-2)17(13-18)15-25-9-11-26(12-10-25)23(28)20-14-16-5-3-4-6-19(16)22(27)24-20/h3-8,13-14H,9-12,15H2,1-2H3,(H,24,27).
What are the key properties of 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one?
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 407.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 37279964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).