methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate

C22H32N2O4 — CID 90715803

IUPACmethyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate
SMILESCOC(=O)CCCC1CCN(CCCCn2c(O)c3ccccc3c2O)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/h2-3,8-9,17,26-27H,4-7,10-16H2,1H3
InChIKeyTZXIKXGMWUZLNW-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.89
Rot. Bonds9

About methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate

methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate (PubChem CID 90715803) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate
PubChem CID90715803
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Namemethyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate
SMILESCOC(=O)CCCC1CCN(CCCCn2c(O)c3ccccc3c2O)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/h2-3,8-9,17,26-27H,4-7,10-16H2,1H3
InChIKeyTZXIKXGMWUZLNW-UHFFFAOYSA-N
XLogP3.89
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-Trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid
CID 123361709
Ethyl 4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate
CID 123696340
Tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate
CID 123786695
Ethyl 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoate
CID 123910883
2-Methyl-2H-isoindole-1,3-diol
CID 11480341
2-[1-(3-Butylheptyl)piperidin-4-yl]isoindol-1-ol
CID 53901676
6-[(2,5-Dihydroxypyrrol-1-yl)methyl]-7-methyl-6-phenyloctanoic acid
CID 53974028
2-Propan-2-ylisoindole-1,3-diol
CID 53974269
8-(1-Hydroxyisoindol-2-yl)octanoic acid
CID 53998418
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid
CID 54207060
Propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate
CID 54242109
2-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid
CID 54559332

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate?
The IUPAC name of methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate (CID 90715803) is methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate.
What is the SMILES notation for methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate?
The canonical SMILES for methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate is COC(=O)CCCC1CCN(CCCCn2c(O)c3ccccc3c2O)CC1.
What is the InChIKey of methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate?
The InChIKey is TZXIKXGMWUZLNW-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/h2-3,8-9,17,26-27H,4-7,10-16H2,1H3.
What are the key properties of methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate?
methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate has a molecular weight of 388.51 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate is sourced from PubChem (CID 90715803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).