methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

C16H19N3O3 — CID 177208120

IUPACmethyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
SMILESCOC(=O)N1CCC2C(C1)c1cccc3c1N2CC(=O)N3C
InChIInChI=1S/C16H19N3O3/c1-17-13-5-3-4-10-11-8-18(16(21)22-2)7-6-12(11)19(15(10)13)9-14(17)20/h3-5,11-12H,6-9H2,1-2H3
InChIKeyJTEDIUJBHCHMHD-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.41
Rot. Bonds

About methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate (PubChem CID 177208120) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
PubChem CID177208120
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namemethyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
SMILESCOC(=O)N1CCC2C(C1)c1cccc3c1N2CC(=O)N3C
InChIInChI=1S/C16H19N3O3/c1-17-13-5-3-4-10-11-8-18(16(21)22-2)7-6-12(11)19(15(10)13)9-14(17)20/h3-5,11-12H,6-9H2,1-2H3
InChIKeyJTEDIUJBHCHMHD-UHFFFAOYSA-N
XLogP1.41
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The IUPAC name of methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate (CID 177208120) is methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The canonical SMILES for methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate is COC(=O)N1CCC2C(C1)c1cccc3c1N2CC(=O)N3C.
What is the InChIKey of methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The InChIKey is JTEDIUJBHCHMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-17-13-5-3-4-10-11-8-18(16(21)22-2)7-6-12(11)19(15(10)13)9-14(17)20/h3-5,11-12H,6-9H2,1-2H3.
What are the key properties of methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate is sourced from PubChem (CID 177208120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).