2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one

C22H25N3O2 — CID 53147532

IUPAC2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one
SMILESCCN1C(=O)Cc2ccccc2C1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H25N3O2/c1-2-25-20(26)16-17-8-6-7-11-19(17)21(25)22(27)24-14-12-23(13-15-24)18-9-4-3-5-10-18/h3-11,21H,2,12-16H2,1H3
InChIKeyBBOROTCNZONDNL-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.48
Rot. Bonds3

About 2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one

2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 53147532) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one
PubChem CID53147532
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one
SMILESCCN1C(=O)Cc2ccccc2C1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H25N3O2/c1-2-25-20(26)16-17-8-6-7-11-19(17)21(25)22(27)24-14-12-23(13-15-24)18-9-4-3-5-10-18/h3-11,21H,2,12-16H2,1H3
InChIKeyBBOROTCNZONDNL-UHFFFAOYSA-N
XLogP2.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one
CID 95096256
1-(piperidine-1-carbonyl)-2-propyl-1,4-dihydroisoquinolin-3-one
CID 53147591
(1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 95096438
2-(2-methoxyethyl)-1-(pyrrolidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one
CID 53147763
ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate
CID 95096486
2,3-dihydro-1H-inden-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 112532321
1-(4-phenylpiperazin-1-yl)butane-1,2-dione
CID 70905363
[1-[[2-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 142761942
1-phenyl-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 110412075
(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096125
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680
6-(methoxymethyl)-1-methyl-5-(4-phenylpiperazine-1-carbonyl)piperidin-2-one
CID 171142565

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one (CID 53147532) is 2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one is CCN1C(=O)Cc2ccccc2C1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is BBOROTCNZONDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-2-25-20(26)16-17-8-6-7-11-19(17)21(25)22(27)24-14-12-23(13-15-24)18-9-4-3-5-10-18/h3-11,21H,2,12-16H2,1H3.
What are the key properties of 2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one?
2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 363.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 53147532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).