tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

C21H20N4O2 — CID 145446375

IUPACtert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
SMILESCc1cc(-c2ccc3c4cnccc4n(C(=O)OC(C)(C)C)c3n2)ccn1
InChIInChI=1S/C21H20N4O2/c1-13-11-14(7-10-23-13)17-6-5-15-16-12-22-9-8-18(16)25(19(15)24-17)20(26)27-21(2,3)4/h5-12H,1-4H3
InChIKeyXRKFKAJYTDKYAS-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.74
Rot. Bonds1

About tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (PubChem CID 145446375) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
PubChem CID145446375
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Nametert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
SMILESCc1cc(-c2ccc3c4cnccc4n(C(=O)OC(C)(C)C)c3n2)ccn1
InChIInChI=1S/C21H20N4O2/c1-13-11-14(7-10-23-13)17-6-5-15-16-12-22-9-8-18(16)25(19(15)24-17)20(26)27-21(2,3)4/h5-12H,1-4H3
InChIKeyXRKFKAJYTDKYAS-UHFFFAOYSA-N
XLogP4.74
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate with MolForge

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Related Compounds

trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium
CID 153328709
tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 118010769
tert-butyl 11-(2-fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 155792282
tert-butyl 11-(5-fluoro-2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 155792286
bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159321490
tert-butyl N-methyl-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate
CID 123197257
tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate
CID 134481685
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate
CID 146474382
6-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid
CID 131619918
tert-butyl 4-(3-fluorophenyl)-2-methylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 126563638

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The IUPAC name of tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (CID 145446375) is tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.
What is the SMILES notation for tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The canonical SMILES for tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is Cc1cc(-c2ccc3c4cnccc4n(C(=O)OC(C)(C)C)c3n2)ccn1.
What is the InChIKey of tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The InChIKey is XRKFKAJYTDKYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-11-14(7-10-23-13)17-6-5-15-16-12-22-9-8-18(16)25(19(15)24-17)20(26)27-21(2,3)4/h5-12H,1-4H3.
What are the key properties of tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is sourced from PubChem (CID 145446375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).