9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione

C24H35N3O3 — CID 172579429

IUPAC9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione
SMILESCC(C)CC1NC(=O)C(Cc2ccccc2)CCCC2CNC(=O)C2CCNC1=O
InChIInChI=1S/C24H35N3O3/c1-16(2)13-21-24(30)25-12-11-20-19(15-26-23(20)29)10-6-9-18(22(28)27-21)14-17-7-4-3-5-8-17/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyTXUIIXSYUKUCSL-UHFFFAOYSA-N
MW413.56 g/mol
LogP2.43
Rot. Bonds4

About 9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione

9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione (PubChem CID 172579429) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is 9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione.

Molecular Properties

Compound Name9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione
PubChem CID172579429
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione
SMILESCC(C)CC1NC(=O)C(Cc2ccccc2)CCCC2CNC(=O)C2CCNC1=O
InChIInChI=1S/C24H35N3O3/c1-16(2)13-21-24(30)25-12-11-20-19(15-26-23(20)29)10-6-9-18(22(28)27-21)14-17-7-4-3-5-8-17/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyTXUIIXSYUKUCSL-UHFFFAOYSA-N
XLogP2.43
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione?
The IUPAC name of 9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione (CID 172579429) is 9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione.
What is the SMILES notation for 9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione?
The canonical SMILES for 9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione is CC(C)CC1NC(=O)C(Cc2ccccc2)CCCC2CNC(=O)C2CCNC1=O.
What is the InChIKey of 9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione?
The InChIKey is TXUIIXSYUKUCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-16(2)13-21-24(30)25-12-11-20-19(15-26-23(20)29)10-6-9-18(22(28)27-21)14-17-7-4-3-5-8-17/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of 9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione?
9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione has a molecular weight of 413.56 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione is sourced from PubChem (CID 172579429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).