1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

C29H36N2O6 — CID 10142178

IUPAC1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2C3CCCC2C(=O)N(CCCCCc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C29H36N2O6/c1-35-24-17-21(18-25(36-2)27(24)37-3)26(32)29(34)31-22-14-10-15-23(31)28(33)30(19-22)16-9-5-8-13-20-11-6-4-7-12-20/h4,6-7,11-12,17-18,22-23H,5,8-10,13-16,19H2,1-3H3
InChIKeyUPVRGYPCLUPMCU-UHFFFAOYSA-N
MW508.62 g/mol
LogP3.90
Rot. Bonds11

About 1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (PubChem CID 10142178) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
PubChem CID10142178
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2C3CCCC2C(=O)N(CCCCCc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C29H36N2O6/c1-35-24-17-21(18-25(36-2)27(24)37-3)26(32)29(34)31-22-14-10-15-23(31)28(33)30(19-22)16-9-5-8-13-20-11-6-4-7-12-20/h4,6-7,11-12,17-18,22-23H,5,8-10,13-16,19H2,1-3H3
InChIKeyUPVRGYPCLUPMCU-UHFFFAOYSA-N
XLogP3.90
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[1-(3,4-dimethoxyphenyl)-7-phenylheptan-4-yl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 10233518
1-[3-[(2R)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 59099959
1-[(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 71662583
9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
CID 10146193
[2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile
CID 161051244
8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one
CID 23525552
8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one
CID 23525570
(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 141020233
(1S,3S)-1-benzyl-N-(1,7-diphenylheptan-4-yl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59966310
3,4,5-trimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 45205527
1-(13-oxo-12,18-diazatetracyclo[12.3.1.02,12.03,8]octadeca-3,5,7-trien-18-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21363715
[1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid
CID 71439560

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (CID 10142178) is 1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is COc1cc(C(=O)C(=O)N2C3CCCC2C(=O)N(CCCCCc2ccccc2)C3)cc(OC)c1OC.
What is the InChIKey of 1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The InChIKey is UPVRGYPCLUPMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-35-24-17-21(18-25(36-2)27(24)37-3)26(32)29(34)31-22-14-10-15-23(31)28(33)30(19-22)16-9-5-8-13-20-11-6-4-7-12-20/h4,6-7,11-12,17-18,22-23H,5,8-10,13-16,19H2,1-3H3.
What are the key properties of 1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione has a molecular weight of 508.62 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 10142178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).