12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene

C21H25N5 — CID 10132445

IUPAC12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
SMILESCCc1nn(C2CCCC2)c2c1CCn1c(-c3ccccc3C)nnc1-2
InChIInChI=1S/C21H25N5/c1-3-18-17-12-13-25-20(16-11-7-4-8-14(16)2)22-23-21(25)19(17)26(24-18)15-9-5-6-10-15/h4,7-8,11,15H,3,5-6,9-10,12-13H2,1-2H3
InChIKeyWXCVZXZNCSCEFF-UHFFFAOYSA-N
MW347.47 g/mol
LogP4.35
Rot. Bonds3

About 12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene

12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene (PubChem CID 10132445) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene.

Molecular Properties

Compound Name12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
PubChem CID10132445
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
SMILESCCc1nn(C2CCCC2)c2c1CCn1c(-c3ccccc3C)nnc1-2
InChIInChI=1S/C21H25N5/c1-3-18-17-12-13-25-20(16-11-7-4-8-14(16)2)22-23-21(25)19(17)26(24-18)15-9-5-6-10-15/h4,7-8,11,15H,3,5-6,9-10,12-13H2,1-2H3
InChIKeyWXCVZXZNCSCEFF-UHFFFAOYSA-N
XLogP4.35
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene?
The IUPAC name of 12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene (CID 10132445) is 12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene.
What is the SMILES notation for 12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene?
The canonical SMILES for 12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene is CCc1nn(C2CCCC2)c2c1CCn1c(-c3ccccc3C)nnc1-2.
What is the InChIKey of 12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene?
The InChIKey is WXCVZXZNCSCEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-3-18-17-12-13-25-20(16-11-7-4-8-14(16)2)22-23-21(25)19(17)26(24-18)15-9-5-6-10-15/h4,7-8,11,15H,3,5-6,9-10,12-13H2,1-2H3.
What are the key properties of 12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene?
12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene has a molecular weight of 347.47 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclopentyl-10-ethyl-5-(2-methylphenyl)-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene is sourced from PubChem (CID 10132445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).