ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate

C30H25N5O3 — CID 123333770

IUPACethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2c(c3nnc(-c4ccccc4)n3c(=O)n2-c2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H25N5O3/c1-3-38-29(36)23-19(2)31-27-25(24(23)20-13-7-4-8-14-20)28-33-32-26(21-15-9-5-10-16-21)35(28)30(37)34(27)22-17-11-6-12-18-22/h4-18,23-24H,3H2,1-2H3
InChIKeyIQSNRBBKAZWMOI-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.96
Rot. Bonds5

About ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate

ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate (PubChem CID 123333770) has the molecular formula C30H25N5O3 and a molecular weight of 503.56 g/mol. Its IUPAC name is ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate
PubChem CID123333770
Molecular FormulaC30H25N5O3
Molecular Weight503.56 g/mol
Exact Mass503.20
IUPAC Nameethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2c(c3nnc(-c4ccccc4)n3c(=O)n2-c2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H25N5O3/c1-3-38-29(36)23-19(2)31-27-25(24(23)20-13-7-4-8-14-20)28-33-32-26(21-15-9-5-10-16-21)35(28)30(37)34(27)22-17-11-6-12-18-22/h4-18,23-24H,3H2,1-2H3
InChIKeyIQSNRBBKAZWMOI-UHFFFAOYSA-N
XLogP4.96
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate?
The IUPAC name of ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate (CID 123333770) is ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate?
The canonical SMILES for ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate is CCOC(=O)C1C(C)=Nc2c(c3nnc(-c4ccccc4)n3c(=O)n2-c2ccccc2)C1c1ccccc1.
What is the InChIKey of ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate?
The InChIKey is IQSNRBBKAZWMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3/c1-3-38-29(36)23-19(2)31-27-25(24(23)20-13-7-4-8-14-20)28-33-32-26(21-15-9-5-10-16-21)35(28)30(37)34(27)22-17-11-6-12-18-22/h4-18,23-24H,3H2,1-2H3.
What are the key properties of ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate?
ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-methyl-7-oxo-5,8,13-triphenyl-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10-tetraene-12-carboxylate is sourced from PubChem (CID 123333770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).