2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione

C31H30N4O5 — CID 45173908

IUPAC2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
SMILESO=C(C1CCCN(c2cccc3c2C(=O)N(c2ccc4c(c2)OCO4)C3=O)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C31H30N4O5/c36-29(33-16-14-32(15-17-33)22-7-2-1-3-8-22)21-6-5-13-34(19-21)25-10-4-9-24-28(25)31(38)35(30(24)37)23-11-12-26-27(18-23)40-20-39-26/h1-4,7-12,18,21H,5-6,13-17,19-20H2
InChIKeyUUOOGLSRWZCRST-UHFFFAOYSA-N
MW538.60 g/mol
LogP3.78
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione

2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (PubChem CID 45173908) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
PubChem CID45173908
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
SMILESO=C(C1CCCN(c2cccc3c2C(=O)N(c2ccc4c(c2)OCO4)C3=O)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C31H30N4O5/c36-29(33-16-14-32(15-17-33)22-7-2-1-3-8-22)21-6-5-13-34(19-21)25-10-4-9-24-28(25)31(38)35(30(24)37)23-11-12-26-27(18-23)40-20-39-26/h1-4,7-12,18,21H,5-6,13-17,19-20H2
InChIKeyUUOOGLSRWZCRST-UHFFFAOYSA-N
XLogP3.78
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45223475
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
CID 113079595
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 124757198
ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
CID 98341712
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 45173383
[(3R)-1-methylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 96588049
2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45221320
(3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide
CID 26280763
1-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110686098
2-(1-benzothiophen-2-ylmethyl)-4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 26345939

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (CID 45173908) is 2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is O=C(C1CCCN(c2cccc3c2C(=O)N(c2ccc4c(c2)OCO4)C3=O)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is UUOOGLSRWZCRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5/c36-29(33-16-14-32(15-17-33)22-7-2-1-3-8-22)21-6-5-13-34(19-21)25-10-4-9-24-28(25)31(38)35(30(24)37)23-11-12-26-27(18-23)40-20-39-26/h1-4,7-12,18,21H,5-6,13-17,19-20H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 538.60 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45173908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).