4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one

C24H29N3O3 — CID 170020193

IUPAC4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN1CCN(C)CC1
InChIInChI=1S/C24H29N3O3/c1-25-9-11-27(12-10-25)16-21-22(29-3)13-17(14-23(21)30-4)20-15-26(2)24(28)19-8-6-5-7-18(19)20/h5-8,13-15H,9-12,16H2,1-4H3
InChIKeyQBINPWOCMCNEQX-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.97
Rot. Bonds5

About 4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one

4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one (PubChem CID 170020193) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one
PubChem CID170020193
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN1CCN(C)CC1
InChIInChI=1S/C24H29N3O3/c1-25-9-11-27(12-10-25)16-21-22(29-3)13-17(14-23(21)30-4)20-15-26(2)24(28)19-8-6-5-7-18(19)20/h5-8,13-15H,9-12,16H2,1-4H3
InChIKeyQBINPWOCMCNEQX-UHFFFAOYSA-N
XLogP2.97
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
CID 145148191
4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 167116914
4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672442
1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 154672640
tert-butyl 4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 164720289
3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 164719886
4-[3,5-dimethoxy-4-[(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]phenyl]-6-methyl-1H-pyrazolo[5,4-c]pyridin-7-one
CID 170020511
3-[3-chloro-4-[1-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 164720190
4-[3,5-dimethoxy-4-(2-piperazin-1-ylethyl)phenyl]-2-methyl-2,7-naphthyridin-1-one
CID 168729664
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid
CID 139370779
4-(3,5-dimethoxy-4-propylphenyl)-2-methyl-2,7-naphthyridin-1-one
CID 160742919
4-[3,5-dimethoxy-4-[[2-(methylaminomethyl)azetidin-1-yl]methyl]phenyl]-2-methyl-2,7-naphthyridin-1-one
CID 155026850

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one (CID 170020193) is 4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one is COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN1CCN(C)CC1.
What is the InChIKey of 4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one?
The InChIKey is QBINPWOCMCNEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-25-9-11-27(12-10-25)16-21-22(29-3)13-17(14-23(21)30-4)20-15-26(2)24(28)19-8-6-5-7-18(19)20/h5-8,13-15H,9-12,16H2,1-4H3.
What are the key properties of 4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one?
4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one has a molecular weight of 407.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 170020193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).