2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione

C25H23N3O3 — CID 37210584

IUPAC2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)cc2C1=O
InChIInChI=1S/C25H23N3O3/c1-26-24(30)21-10-9-18(15-22(21)25(26)31)23(29)28-13-11-27(12-14-28)16-19-7-4-6-17-5-2-3-8-20(17)19/h2-10,15H,11-14,16H2,1H3
InChIKeyYZRFGAKSWRFEAX-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.02
Rot. Bonds3

About 2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione

2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 37210584) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione
PubChem CID37210584
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)cc2C1=O
InChIInChI=1S/C25H23N3O3/c1-26-24(30)21-10-9-18(15-22(21)25(26)31)23(29)28-13-11-27(12-14-28)16-19-7-4-6-17-5-2-3-8-20(17)19/h2-10,15H,11-14,16H2,1H3
InChIKeyYZRFGAKSWRFEAX-UHFFFAOYSA-N
XLogP3.02
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.02
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

5-[4-(1-benzothiophen-3-ylmethyl)piperazine-1-carbonyl]-2-methylisoindole-1,3-dione
CID 37273690
(3,5-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397599
7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 26419995
[3-(methylsulfanylmethyl)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9398005
5-[4-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 166364848
2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione
CID 24610075
(1-ethylbenzotriazol-5-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397847
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
CID 17366428
(2,6-dimethoxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 1112837
N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 166193591
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 47084944
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione (CID 37210584) is 2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione is CN1C(=O)c2ccc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)cc2C1=O.
What is the InChIKey of 2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is YZRFGAKSWRFEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-26-24(30)21-10-9-18(15-22(21)25(26)31)23(29)28-13-11-27(12-14-28)16-19-7-4-6-17-5-2-3-8-20(17)19/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione?
2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 413.48 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 37210584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).