1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C28H39N3O2 — CID 133073576

IUPAC1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCN(CC2(O)CCN(c3cccc(C)c3)CC2)Cc2ccccc21
InChIInChI=1S/C28H39N3O2/c1-23-10-9-12-26(20-23)30-18-14-28(33,15-19-30)22-29-16-7-3-4-8-17-31(24(2)32)27-13-6-5-11-25(27)21-29/h5-6,9-13,20,33H,3-4,7-8,14-19,21-22H2,1-2H3
InChIKeyKOFMCBULHDVQOW-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.76
Rot. Bonds3

About 1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133073576) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID133073576
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCN(CC2(O)CCN(c3cccc(C)c3)CC2)Cc2ccccc21
InChIInChI=1S/C28H39N3O2/c1-23-10-9-12-26(20-23)30-18-14-28(33,15-19-30)22-29-16-7-3-4-8-17-31(24(2)32)27-13-6-5-11-25(27)21-29/h5-6,9-13,20,33H,3-4,7-8,14-19,21-22H2,1-2H3
InChIKeyKOFMCBULHDVQOW-UHFFFAOYSA-N
XLogP4.76
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[9-[[4-hydroxy-1-(2-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133073557
1-[9-[[1-(2-fluorophenyl)-4-hydroxypiperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110066231
4-(aminomethyl)-1-(3-methylphenyl)piperidin-4-ol
CID 82286378
1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132765532
1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132768465
4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]piperidin-4-ol
CID 62221487
1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid
CID 132771183
1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133066302
1-(3-methylphenyl)piperidine;propane
CID 143942273
1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067882
ethane;4-methyl-1-(3-methylphenyl)piperidin-4-ol
CID 145068457

Frequently Asked Questions

What is the IUPAC name of 1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133073576) is 1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCCCCN(CC2(O)CCN(c3cccc(C)c3)CC2)Cc2ccccc21.
What is the InChIKey of 1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is KOFMCBULHDVQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-23-10-9-12-26(20-23)30-18-14-28(33,15-19-30)22-29-16-7-3-4-8-17-31(24(2)32)27-13-6-5-11-25(27)21-29/h5-6,9-13,20,33H,3-4,7-8,14-19,21-22H2,1-2H3.
What are the key properties of 1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 449.64 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133073576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).