11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione

C18H21N5O2 — CID 135778497

IUPAC11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione
SMILESCCCCn1c(=O)n(Cc2ccccc2)c(=O)c2c3n(nc21)CCN3
InChIInChI=1S/C18H21N5O2/c1-2-3-10-21-16-14(15-19-9-11-23(15)20-16)17(24)22(18(21)25)12-13-7-5-4-6-8-13/h4-8,19H,2-3,9-12H2,1H3
InChIKeySRIFYUCQLXEMPP-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.63
Rot. Bonds5

About 11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione

11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione (PubChem CID 135778497) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione.

Molecular Properties

Compound Name11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione
PubChem CID135778497
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione
SMILESCCCCn1c(=O)n(Cc2ccccc2)c(=O)c2c3n(nc21)CCN3
InChIInChI=1S/C18H21N5O2/c1-2-3-10-21-16-14(15-19-9-11-23(15)20-16)17(24)22(18(21)25)12-13-7-5-4-6-8-13/h4-8,19H,2-3,9-12H2,1H3
InChIKeySRIFYUCQLXEMPP-UHFFFAOYSA-N
XLogP1.63
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione with MolForge

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Related Compounds

9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione
CID 135778495
2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione
CID 68582474
1,3-dibenzylpteridine-2,4-dione
CID 13328593
3-benzyl-4-butyl-1H-1,2,4-triazol-5-one
CID 2824779
1-benzyl-7-butyl-3H-purine-2,6-dione
CID 101429168
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
1-butyl-3-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 41240386
4-benzyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 135749799
3-benzyl-7-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]purine-2,6-dione
CID 17410118
1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 2073680
4-benzyl-1-butylpiperazine-2,6-dione
CID 58822020
8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
CID 11524593

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione?
The IUPAC name of 11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione (CID 135778497) is 11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione.
What is the SMILES notation for 11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione?
The canonical SMILES for 11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione is CCCCn1c(=O)n(Cc2ccccc2)c(=O)c2c3n(nc21)CCN3.
What is the InChIKey of 11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione?
The InChIKey is SRIFYUCQLXEMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-2-3-10-21-16-14(15-19-9-11-23(15)20-16)17(24)22(18(21)25)12-13-7-5-4-6-8-13/h4-8,19H,2-3,9-12H2,1H3.
What are the key properties of 11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione?
11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione has a molecular weight of 339.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-9-butyl-3,6,7,9,11-pentazatricyclo[6.4.0.02,6]dodeca-1,7-diene-10,12-dione is sourced from PubChem (CID 135778497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).