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

C29H35N3O4 — CID 51905608

IUPAC2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
SMILESCOc1cccc(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCC[C@H](C)C5)C4)c3C2=O)c1
InChIInChI=1S/C29H35N3O4/c1-20-7-5-15-31(18-20)27(33)22-9-6-14-30(19-22)25-12-4-11-24-26(25)29(35)32(28(24)34)16-13-21-8-3-10-23(17-21)36-2/h3-4,8,10-12,17,20,22H,5-7,9,13-16,18-19H2,1-2H3/t20-,22-/m0/s1
InChIKeyZSBKVMKMDDIVHE-UNMCSNQZSA-N
MW489.62 g/mol
LogP4.01
Rot. Bonds6

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

2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 51905608) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
PubChem CID51905608
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
SMILESCOc1cccc(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCC[C@H](C)C5)C4)c3C2=O)c1
InChIInChI=1S/C29H35N3O4/c1-20-7-5-15-31(18-20)27(33)22-9-6-14-30(19-22)25-12-4-11-24-26(25)29(35)32(28(24)34)16-13-21-8-3-10-23(17-21)36-2/h3-4,8,10-12,17,20,22H,5-7,9,13-16,18-19H2,1-2H3/t20-,22-/m0/s1
InChIKeyZSBKVMKMDDIVHE-UNMCSNQZSA-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

4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 45197715
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 98340427
2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118755186
2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45241900
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
4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 42247226
(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
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480022

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione (CID 51905608) is 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione is COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCC[C@H](C)C5)C4)c3C2=O)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is ZSBKVMKMDDIVHE-UNMCSNQZSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-20-7-5-15-31(18-20)27(33)22-9-6-14-30(19-22)25-12-4-11-24-26(25)29(35)32(28(24)34)16-13-21-8-3-10-23(17-21)36-2/h3-4,8,10-12,17,20,22H,5-7,9,13-16,18-19H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-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-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 51905608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).