methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate

C24H19N3O3 — CID 139193682

IUPACmethyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate
SMILESCCn1c2cc(C(=O)OC)ccc2c2cc(C(=O)c3ccccc3)n3ccnc3c21
InChIInChI=1S/C24H19N3O3/c1-3-26-19-13-16(24(29)30-2)9-10-17(19)18-14-20(22(28)15-7-5-4-6-8-15)27-12-11-25-23(27)21(18)26/h4-14H,3H2,1-2H3
InChIKeyACENQECCVDQBEL-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.48
Rot. Bonds4

About methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate

methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate (PubChem CID 139193682) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate
PubChem CID139193682
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Namemethyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate
SMILESCCn1c2cc(C(=O)OC)ccc2c2cc(C(=O)c3ccccc3)n3ccnc3c21
InChIInChI=1S/C24H19N3O3/c1-3-26-19-13-16(24(29)30-2)9-10-17(19)18-14-20(22(28)15-7-5-4-6-8-15)27-12-11-25-23(27)21(18)26/h4-14H,3H2,1-2H3
InChIKeyACENQECCVDQBEL-UHFFFAOYSA-N
XLogP4.48
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate?
The IUPAC name of methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate (CID 139193682) is methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate.
What is the SMILES notation for methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate?
The canonical SMILES for methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate is CCn1c2cc(C(=O)OC)ccc2c2cc(C(=O)c3ccccc3)n3ccnc3c21.
What is the InChIKey of methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate?
The InChIKey is ACENQECCVDQBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-3-26-19-13-16(24(29)30-2)9-10-17(19)18-14-20(22(28)15-7-5-4-6-8-15)27-12-11-25-23(27)21(18)26/h4-14H,3H2,1-2H3.
What are the key properties of methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate?
methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-benzoyl-16-ethyl-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene-13-carboxylate is sourced from PubChem (CID 139193682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).