2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione

C24H27N3O3 — CID 9162653

IUPAC2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione
SMILESCc1ccccc1CN1CCN(C(=O)CCN2C(=O)Cc3ccccc3C2=O)CC1
InChIInChI=1S/C24H27N3O3/c1-18-6-2-3-8-20(18)17-25-12-14-26(15-13-25)22(28)10-11-27-23(29)16-19-7-4-5-9-21(19)24(27)30/h2-9H,10-17H2,1H3
InChIKeyCZVJFSCOMIFVLP-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.25
Rot. Bonds5

About 2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione

2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione (PubChem CID 9162653) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione
PubChem CID9162653
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione
SMILESCc1ccccc1CN1CCN(C(=O)CCN2C(=O)Cc3ccccc3C2=O)CC1
InChIInChI=1S/C24H27N3O3/c1-18-6-2-3-8-20(18)17-25-12-14-26(15-13-25)22(28)10-11-27-23(29)16-19-7-4-5-9-21(19)24(27)30/h2-9H,10-17H2,1H3
InChIKeyCZVJFSCOMIFVLP-UHFFFAOYSA-N
XLogP2.25
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8641971
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 9379046
5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 39713096
2-[methyl-[(2-methylphenyl)methyl]amino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410001
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9271198
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492257
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid
CID 98020260
2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
CID 2877226
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 9032718

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione (CID 9162653) is 2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione is Cc1ccccc1CN1CCN(C(=O)CCN2C(=O)Cc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione?
The InChIKey is CZVJFSCOMIFVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-18-6-2-3-8-20(18)17-25-12-14-26(15-13-25)22(28)10-11-27-23(29)16-19-7-4-5-9-21(19)24(27)30/h2-9H,10-17H2,1H3.
What are the key properties of 2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione?
2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione has a molecular weight of 405.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9162653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).