2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione

C27H31N3O4 — CID 42167610

IUPAC2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCC(C(=O)N5CCCCC5)CC4)c3C2=O)cc1
InChIInChI=1S/C27H31N3O4/c1-34-21-10-8-19(9-11-21)18-30-26(32)22-6-5-7-23(24(22)27(30)33)28-16-12-20(13-17-28)25(31)29-14-3-2-4-15-29/h5-11,20H,2-4,12-18H2,1H3
InChIKeyVQUHCDNRPMNNBT-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.72
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione

2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (PubChem CID 42167610) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
PubChem CID42167610
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCC(C(=O)N5CCCCC5)CC4)c3C2=O)cc1
InChIInChI=1S/C27H31N3O4/c1-34-21-10-8-19(9-11-21)18-30-26(32)22-6-5-7-23(24(22)27(30)33)28-16-12-20(13-17-28)25(31)29-14-3-2-4-15-29/h5-11,20H,2-4,12-18H2,1H3
InChIKeyVQUHCDNRPMNNBT-UHFFFAOYSA-N
XLogP3.72
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118755186
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
1-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
CID 118755143
(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42211552
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 42166229
2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42172001
2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 42166810
2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45221320
4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
CID 45221135
(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 98222807
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (CID 42167610) is 2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3cccc(N4CCC(C(=O)N5CCCCC5)CC4)c3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is VQUHCDNRPMNNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-34-21-10-8-19(9-11-21)18-30-26(32)22-6-5-7-23(24(22)27(30)33)28-16-12-20(13-17-28)25(31)29-14-3-2-4-15-29/h5-11,20H,2-4,12-18H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 461.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42167610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).