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

C39H48N2O8 — CID 10233518

IUPAC1-[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
SMILESCOc1ccc(CCCC(CCCc2ccccc2)N2CC3CCCC(C2=O)N3C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C39H48N2O8/c1-45-32-21-20-27(22-33(32)46-2)15-10-17-29(16-9-14-26-12-7-6-8-13-26)40-25-30-18-11-19-31(38(40)43)41(30)39(44)36(42)28-23-34(47-3)37(49-5)35(24-28)48-4/h6-8,12-13,20-24,29-31H,9-11,14-19,25H2,1-5H3
InChIKeyZNEHQCWVUACLIV-UHFFFAOYSA-N
MW672.82 g/mol
LogP5.92
Rot. Bonds16

About 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

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 (PubChem CID 10233518) has the molecular formula C39H48N2O8 and a molecular weight of 672.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID10233518
Molecular FormulaC39H48N2O8
Molecular Weight672.82 g/mol
Exact Mass672.34
IUPAC Name1-[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
SMILESCOc1ccc(CCCC(CCCc2ccccc2)N2CC3CCCC(C2=O)N3C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C39H48N2O8/c1-45-32-21-20-27(22-33(32)46-2)15-10-17-29(16-9-14-26-12-7-6-8-13-26)40-25-30-18-11-19-31(38(40)43)41(30)39(44)36(42)28-23-34(47-3)37(49-5)35(24-28)48-4/h6-8,12-13,20-24,29-31H,9-11,14-19,25H2,1-5H3
InChIKeyZNEHQCWVUACLIV-UHFFFAOYSA-N
XLogP5.92
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(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
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
8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one
CID 23525570
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
(6-phenyl-1-pyridin-3-ylhexan-3-yl) (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 142038742
3,4,5-trimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 45205527
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
2-(3-phenylpropyl)-5-(3,4,5-trimethoxyphenyl)pentan-1-ol
CID 22640074

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCCC(CCCc2ccccc2)N2CC3CCCC(C2=O)N3C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 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?
The InChIKey is ZNEHQCWVUACLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O8/c1-45-32-21-20-27(22-33(32)46-2)15-10-17-29(16-9-14-26-12-7-6-8-13-26)40-25-30-18-11-19-31(38(40)43)41(30)39(44)36(42)28-23-34(47-3)37(49-5)35(24-28)48-4/h6-8,12-13,20-24,29-31H,9-11,14-19,25H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 672.82 g/mol, XLogP of 5.92, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10233518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).