4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H23N5 — CID 20898326

IUPAC4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCCn1c(C)c(C)c2c1ncn1nc(Cc3ccccc3)nc21
InChIInChI=1S/C20H23N5/c1-4-5-11-24-15(3)14(2)18-19(24)21-13-25-20(18)22-17(23-25)12-16-9-7-6-8-10-16/h6-10,13H,4-5,11-12H2,1-3H3
InChIKeyHTPKLKYQKXWYHI-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.09
Rot. Bonds5

About 4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 20898326) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID20898326
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCCn1c(C)c(C)c2c1ncn1nc(Cc3ccccc3)nc21
InChIInChI=1S/C20H23N5/c1-4-5-11-24-15(3)14(2)18-19(24)21-13-25-20(18)22-17(23-25)12-16-9-7-6-8-10-16/h6-10,13H,4-5,11-12H2,1-3H3
InChIKeyHTPKLKYQKXWYHI-UHFFFAOYSA-N
XLogP4.09
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 20898326) is 4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCCCn1c(C)c(C)c2c1ncn1nc(Cc3ccccc3)nc21.
What is the InChIKey of 4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is HTPKLKYQKXWYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-4-5-11-24-15(3)14(2)18-19(24)21-13-25-20(18)22-17(23-25)12-16-9-7-6-8-10-16/h6-10,13H,4-5,11-12H2,1-3H3.
What are the key properties of 4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 333.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-10-butyl-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 20898326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).