ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate

C14H12N6O2 — CID 137193327

IUPACethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate
SMILESCCOC(=O)c1c(N)nn2c1nnc1c3ccccc3[nH]c12
InChIInChI=1S/C14H12N6O2/c1-2-22-14(21)9-11(15)19-20-12(9)18-17-10-7-5-3-4-6-8(7)16-13(10)20/h3-6,16H,2H2,1H3,(H2,15,19)
InChIKeyMBNZZKPPJTVJAR-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.52
Rot. Bonds2

About ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate

ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate (PubChem CID 137193327) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate
PubChem CID137193327
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Nameethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate
SMILESCCOC(=O)c1c(N)nn2c1nnc1c3ccccc3[nH]c12
InChIInChI=1S/C14H12N6O2/c1-2-22-14(21)9-11(15)19-20-12(9)18-17-10-7-5-3-4-6-8(7)16-13(10)20/h3-6,16H,2H2,1H3,(H2,15,19)
InChIKeyMBNZZKPPJTVJAR-UHFFFAOYSA-N
XLogP1.52
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate?
The IUPAC name of ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate (CID 137193327) is ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate is CCOC(=O)c1c(N)nn2c1nnc1c3ccccc3[nH]c12.
What is the InChIKey of ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate?
The InChIKey is MBNZZKPPJTVJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2/c1-2-22-14(21)9-11(15)19-20-12(9)18-17-10-7-5-3-4-6-8(7)16-13(10)20/h3-6,16H,2H2,1H3,(H2,15,19).
What are the key properties of ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate?
ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2,3,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene-5-carboxylate is sourced from PubChem (CID 137193327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).