methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate

C27H31N3O4 — CID 137455973

IUPACmethyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CC3CCN(C(=O)N4CC5(CCC(=O)N5)C4)CC3)cc2)cc1
InChIInChI=1S/C27H31N3O4/c1-34-25(32)23-8-6-22(7-9-23)21-4-2-19(3-5-21)16-20-11-14-29(15-12-20)26(33)30-17-27(18-30)13-10-24(31)28-27/h2-9,20H,10-18H2,1H3,(H,28,31)
InChIKeyXJQSEGGRFBQHMY-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.48
Rot. Bonds4

About methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate

methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate (PubChem CID 137455973) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate
PubChem CID137455973
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namemethyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CC3CCN(C(=O)N4CC5(CCC(=O)N5)C4)CC3)cc2)cc1
InChIInChI=1S/C27H31N3O4/c1-34-25(32)23-8-6-22(7-9-23)21-4-2-19(3-5-21)16-20-11-14-29(15-12-20)26(33)30-17-27(18-30)13-10-24(31)28-27/h2-9,20H,10-18H2,1H3,(H,28,31)
InChIKeyXJQSEGGRFBQHMY-UHFFFAOYSA-N
XLogP3.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid
CID 137455971
methyl 4-[[1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]pyrrolidin-3-yl]methyl]benzoate
CID 166612276
methyl 4-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzoate
CID 18096879
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
methyl 4-(piperidin-3-ylmethyl)benzoate
CID 45074031
methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
CID 121091427
dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
CID 46506367
methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate
CID 122137060
4-[(1-acetylpiperidin-4-yl)methyl]-N-ethylbenzamide
CID 110198056
4-[(1-acetylpiperidin-4-yl)methyl]-N-cyclopropylbenzamide
CID 110198053
methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride
CID 167311591
methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate
CID 124626533

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate (CID 137455973) is methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CC3CCN(C(=O)N4CC5(CCC(=O)N5)C4)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate?
The InChIKey is XJQSEGGRFBQHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-34-25(32)23-8-6-22(7-9-23)21-4-2-19(3-5-21)16-20-11-14-29(15-12-20)26(33)30-17-27(18-30)13-10-24(31)28-27/h2-9,20H,10-18H2,1H3,(H,28,31).
What are the key properties of methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate?
methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate has a molecular weight of 461.56 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 137455973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).