methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate

C17H13N3O3 — CID 44614080

IUPACmethyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c2c(n1)C(O)C(C#N)C3
InChIInChI=1S/C17H13N3O3/c1-23-17(22)12-6-11-10-4-2-3-5-13(10)20-8-9(7-18)16(21)14(19-12)15(11)20/h2-6,9,16,21H,8H2,1H3
InChIKeyKRMHEOMGNWPNGO-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.16
Rot. Bonds1

About methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate

methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate (PubChem CID 44614080) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate
PubChem CID44614080
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Namemethyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n3c2c(n1)C(O)C(C#N)C3
InChIInChI=1S/C17H13N3O3/c1-23-17(22)12-6-11-10-4-2-3-5-13(10)20-8-9(7-18)16(21)14(19-12)15(11)20/h2-6,9,16,21H,8H2,1H3
InChIKeyKRMHEOMGNWPNGO-UHFFFAOYSA-N
XLogP2.16
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate?
The IUPAC name of methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate (CID 44614080) is methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate.
What is the SMILES notation for methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate?
The canonical SMILES for methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate is COC(=O)c1cc2c3ccccc3n3c2c(n1)C(O)C(C#N)C3.
What is the InChIKey of methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate?
The InChIKey is KRMHEOMGNWPNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-23-17(22)12-6-11-10-4-2-3-5-13(10)20-8-9(7-18)16(21)14(19-12)15(11)20/h2-6,9,16,21H,8H2,1H3.
What are the key properties of methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate?
methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8,10,12,14-hexaene-7-carboxylate is sourced from PubChem (CID 44614080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).