methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate

C24H24N4O3 — CID 15956327

IUPACmethyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate
SMILESCCN1c2ncc(CCc3ccc(C(=O)OC)cc3)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C24H24N4O3/c1-4-28-21-19(23(29)27(2)20-6-5-13-25-22(20)28)14-17(15-26-21)8-7-16-9-11-18(12-10-16)24(30)31-3/h5-6,9-15H,4,7-8H2,1-3H3
InChIKeyMERJXVNDVPAPBY-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.80
Rot. Bonds5

About methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate

methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate (PubChem CID 15956327) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate
PubChem CID15956327
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Namemethyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate
SMILESCCN1c2ncc(CCc3ccc(C(=O)OC)cc3)cc2C(=O)N(C)c2cccnc21
InChIInChI=1S/C24H24N4O3/c1-4-28-21-19(23(29)27(2)20-6-5-13-25-22(20)28)14-17(15-26-21)8-7-16-9-11-18(12-10-16)24(30)31-3/h5-6,9-15H,4,7-8H2,1-3H3
InChIKeyMERJXVNDVPAPBY-UHFFFAOYSA-N
XLogP3.80
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate (CID 15956327) is methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate is CCN1c2ncc(CCc3ccc(C(=O)OC)cc3)cc2C(=O)N(C)c2cccnc21.
What is the InChIKey of methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate?
The InChIKey is MERJXVNDVPAPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-4-28-21-19(23(29)27(2)20-6-5-13-25-22(20)28)14-17(15-26-21)8-7-16-9-11-18(12-10-16)24(30)31-3/h5-6,9-15H,4,7-8H2,1-3H3.
What are the key properties of methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate?
methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate has a molecular weight of 416.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]benzoate is sourced from PubChem (CID 15956327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).