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

C28H39N3O2 — CID 133073557

IUPAC1-[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
SMILESCC(=O)N1CCCCCCN(CC2(O)CCN(c3ccccc3C)CC2)Cc2ccccc21
InChIInChI=1S/C28H39N3O2/c1-23-11-5-7-13-26(23)30-19-15-28(33,16-20-30)22-29-17-9-3-4-10-18-31(24(2)32)27-14-8-6-12-25(27)21-29/h5-8,11-14,33H,3-4,9-10,15-22H2,1-2H3
InChIKeyUKNCAHFJKZOTQW-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.76
Rot. Bonds3

About 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

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 (PubChem CID 133073557) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID133073557
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name1-[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
SMILESCC(=O)N1CCCCCCN(CC2(O)CCN(c3ccccc3C)CC2)Cc2ccccc21
InChIInChI=1S/C28H39N3O2/c1-23-11-5-7-13-26(23)30-19-15-28(33,16-20-30)22-29-17-9-3-4-10-18-31(24(2)32)27-14-8-6-12-25(27)21-29/h5-8,11-14,33H,3-4,9-10,15-22H2,1-2H3
InChIKeyUKNCAHFJKZOTQW-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-(2-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-[[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
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
1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
4-(aminomethyl)-1-(2-methylphenyl)piperidin-4-ol
CID 82286374
1-[9-[(4-ethoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067882
2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-N-(1-methylpiperidin-4-yl)acetamide
CID 110070847
2-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110070822
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-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
4-hydroxy-1-(2-methylphenyl)azepane-4-carboxylic acid
CID 115055686
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110063774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCCCCCN(CC2(O)CCN(c3ccccc3C)CC2)Cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is UKNCAHFJKZOTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-23-11-5-7-13-26(23)30-19-15-28(33,16-20-30)22-29-17-9-3-4-10-18-31(24(2)32)27-14-8-6-12-25(27)21-29/h5-8,11-14,33H,3-4,9-10,15-22H2,1-2H3.
What are the key properties of 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?
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 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-(2-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 133073557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).