[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate

C16H19N5O2 — CID 136980240

IUPAC[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate
SMILESCC(=O)OCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C16H19N5O2/c1-10(22)23-8-11-2-4-12(5-3-11)14-15-13-6-7-17-16(13)18-9-21(15)20-19-14/h6-7,9,11-12,17H,2-5,8H2,1H3
InChIKeyHANZATNUZWTKEW-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.44
Rot. Bonds3

About [4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate

[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate (PubChem CID 136980240) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is [4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate
PubChem CID136980240
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate
SMILESCC(=O)OCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C16H19N5O2/c1-10(22)23-8-11-2-4-12(5-3-11)14-15-13-6-7-17-16(13)18-9-21(15)20-19-14/h6-7,9,11-12,17H,2-5,8H2,1H3
InChIKeyHANZATNUZWTKEW-UHFFFAOYSA-N
XLogP2.44
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate?
The IUPAC name of [4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate (CID 136980240) is [4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate.
What is the SMILES notation for [4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate?
The canonical SMILES for [4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate is CC(=O)OCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1.
What is the InChIKey of [4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate?
The InChIKey is HANZATNUZWTKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-10(22)23-8-11-2-4-12(5-3-11)14-15-13-6-7-17-16(13)18-9-21(15)20-19-14/h6-7,9,11-12,17H,2-5,8H2,1H3.
What are the key properties of [4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate?
[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate has a molecular weight of 313.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl acetate is sourced from PubChem (CID 136980240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).