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

C29H35N3O4 — CID 45241900

IUPAC2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
SMILESCOc1ccccc1CCN1C(=O)c2cccc(N3CCCC(C(=O)N4CCC(C)CC4)C3)c2C1=O
InChIInChI=1S/C29H35N3O4/c1-20-12-16-30(17-13-20)27(33)22-8-6-15-31(19-22)24-10-5-9-23-26(24)29(35)32(28(23)34)18-14-21-7-3-4-11-25(21)36-2/h3-5,7,9-11,20,22H,6,8,12-19H2,1-2H3
InChIKeyKOOPMHVZRFVJTD-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.01
Rot. Bonds6

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

2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (PubChem CID 45241900) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
PubChem CID45241900
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
SMILESCOc1ccccc1CCN1C(=O)c2cccc(N3CCCC(C(=O)N4CCC(C)CC4)C3)c2C1=O
InChIInChI=1S/C29H35N3O4/c1-20-12-16-30(17-13-20)27(33)22-8-6-15-31(19-22)24-10-5-9-23-26(24)29(35)32(28(23)34)18-14-21-7-3-4-11-25(21)36-2/h3-5,7,9-11,20,22H,6,8,12-19H2,1-2H3
InChIKeyKOOPMHVZRFVJTD-UHFFFAOYSA-N
XLogP4.01
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.01
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-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 51905608
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
CID 125157127
4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 45197715
4-[(3S)-3-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 26353798
4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
CID 45213895
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480022
4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 124757198
4-[(3S)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2-methoxyethyl)isoindole-1,3-dione
CID 98161585
2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118755186
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 98340427
(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide
CID 42332170

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (CID 45241900) is 2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is COc1ccccc1CCN1C(=O)c2cccc(N3CCCC(C(=O)N4CCC(C)CC4)C3)c2C1=O.
What is the InChIKey of 2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is KOOPMHVZRFVJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-20-12-16-30(17-13-20)27(33)22-8-6-15-31(19-22)24-10-5-9-23-26(24)29(35)32(28(23)34)18-14-21-7-3-4-11-25(21)36-2/h3-5,7,9-11,20,22H,6,8,12-19H2,1-2H3.
What are the key properties of 2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?
2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 489.62 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45241900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).