methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate

C22H32N2O4 — CID 66811219

IUPACmethyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate
SMILESCOC(=O)CCCC1CCN(CCCCN2C(=O)C3C=CC=CC3C2=O)CC1
InChIInChI=1S/C22H32N2O4/c1-28-20(25)10-6-7-17-11-15-23(16-12-17)13-4-5-14-24-21(26)18-8-2-3-9-19(18)22(24)27/h2-3,8-9,17-19H,4-7,10-16H2,1H3
InChIKeyFZEYLPGFWHIPTQ-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.55
Rot. Bonds9

About methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate

methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate (PubChem CID 66811219) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate
PubChem CID66811219
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Namemethyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate
SMILESCOC(=O)CCCC1CCN(CCCCN2C(=O)C3C=CC=CC3C2=O)CC1
InChIInChI=1S/C22H32N2O4/c1-28-20(25)10-6-7-17-11-15-23(16-12-17)13-4-5-14-24-21(26)18-8-2-3-9-19(18)22(24)27/h2-3,8-9,17-19H,4-7,10-16H2,1H3
InChIKeyFZEYLPGFWHIPTQ-UHFFFAOYSA-N
XLogP2.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate with MolForge

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Related Compounds

methyl 4-(4-aminopiperidin-1-yl)butanoate
CID 43556647
methyl 4-(1-acetylpiperidin-4-yl)butanoate
CID 59786126
methyl 4-(4-cyclopropylpiperazin-1-yl)butanoate
CID 61441517
methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate
CID 166613684
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
methyl 2-(1-butylpiperidin-4-yl)acetate
CID 29064272
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
methyl 4-(azocan-1-yl)butanoate
CID 43377737
methyl 4-[1-(2-amino-2-oxo-1-phenylethyl)piperidin-4-yl]butanoate
CID 175254231
methyl 6-(4-ethynylpiperidin-1-yl)hexanoate
CID 168946344
methyl 4-(3-methoxypyrrolidin-1-yl)butanoate
CID 103535204
4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one
CID 59793355

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate?
The IUPAC name of methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate (CID 66811219) is methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate.
What is the SMILES notation for methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate?
The canonical SMILES for methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate is COC(=O)CCCC1CCN(CCCCN2C(=O)C3C=CC=CC3C2=O)CC1.
What is the InChIKey of methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate?
The InChIKey is FZEYLPGFWHIPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-28-20(25)10-6-7-17-11-15-23(16-12-17)13-4-5-14-24-21(26)18-8-2-3-9-19(18)22(24)27/h2-3,8-9,17-19H,4-7,10-16H2,1H3.
What are the key properties of methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate?
methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate has a molecular weight of 388.51 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanoate is sourced from PubChem (CID 66811219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).