1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

C32H44N4O4 — CID 110066218

IUPAC1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
SMILESCc1ccc(N2CCC(O)(CN3CCC4(CCCCNC(=O)c5ccccc5OCCNC4=O)CC3)CC2)cc1
InChIInChI=1S/C32H44N4O4/c1-25-8-10-26(11-9-25)36-21-15-32(39,16-22-36)24-35-19-13-31(14-20-35)12-4-5-17-33-29(37)27-6-2-3-7-28(27)40-23-18-34-30(31)38/h2-3,6-11,39H,4-5,12-24H2,1H3,(H,33,37)(H,34,38)
InChIKeyXOTTWFDDUQOFIR-UHFFFAOYSA-N
MW548.73 g/mol
LogP3.52
Rot. Bonds3

About 1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (PubChem CID 110066218) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is 1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

Molecular Properties

Compound Name1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
PubChem CID110066218
Molecular FormulaC32H44N4O4
Molecular Weight548.73 g/mol
Exact Mass548.34
IUPAC Name1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
SMILESCc1ccc(N2CCC(O)(CN3CCC4(CCCCNC(=O)c5ccccc5OCCNC4=O)CC3)CC2)cc1
InChIInChI=1S/C32H44N4O4/c1-25-8-10-26(11-9-25)36-21-15-32(39,16-22-36)24-35-19-13-31(14-20-35)12-4-5-17-33-29(37)27-6-2-3-7-28(27)40-23-18-34-30(31)38/h2-3,6-11,39H,4-5,12-24H2,1H3,(H,33,37)(H,34,38)
InChIKeyXOTTWFDDUQOFIR-UHFFFAOYSA-N
XLogP3.52
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The IUPAC name of 1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (CID 110066218) is 1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.
What is the SMILES notation for 1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The canonical SMILES for 1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is Cc1ccc(N2CCC(O)(CN3CCC4(CCCCNC(=O)c5ccccc5OCCNC4=O)CC3)CC2)cc1.
What is the InChIKey of 1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The InChIKey is XOTTWFDDUQOFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-25-8-10-26(11-9-25)36-21-15-32(39,16-22-36)24-35-19-13-31(14-20-35)12-4-5-17-33-29(37)27-6-2-3-7-28(27)40-23-18-34-30(31)38/h2-3,6-11,39H,4-5,12-24H2,1H3,(H,33,37)(H,34,38).
What are the key properties of 1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione has a molecular weight of 548.73 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-hydroxy-1-(4-methylphenyl)piperidin-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is sourced from PubChem (CID 110066218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).