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

C27H23N3O5 — CID 19293071

IUPAC2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
SMILESO=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H23N3O5/c31-25(29-12-10-28(11-13-29)16-18-8-9-23-24(14-18)35-17-34-23)19-4-3-5-20(15-19)30-26(32)21-6-1-2-7-22(21)27(30)33/h1-9,14-15H,10-13,16-17H2
InChIKeyZCKYYMKLWIMVPL-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.17
Rot. Bonds4

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

2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione (PubChem CID 19293071) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
PubChem CID19293071
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
SMILESO=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H23N3O5/c31-25(29-12-10-28(11-13-29)16-18-8-9-23-24(14-18)35-17-34-23)19-4-3-5-20(15-19)30-26(32)21-6-1-2-7-22(21)27(30)33/h1-9,14-15H,10-13,16-17H2
InChIKeyZCKYYMKLWIMVPL-UHFFFAOYSA-N
XLogP3.17
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-methylphenoxy)phenyl]methanone
CID 58990175
(1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 92657455
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone
CID 46920454
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-methoxybenzoyl)piperidin-4-yl]methanone
CID 126059083
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone
CID 19293211
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione (CID 19293071) is 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione is O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione?
The InChIKey is ZCKYYMKLWIMVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c31-25(29-12-10-28(11-13-29)16-18-8-9-23-24(14-18)35-17-34-23)19-4-3-5-20(15-19)30-26(32)21-6-1-2-7-22(21)27(30)33/h1-9,14-15H,10-13,16-17H2.
What are the key properties of 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione?
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione has a molecular weight of 469.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 19293071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).