tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate

C17H22N4O3 — CID 155343545

IUPACtert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc3c(c2C1)-c1oncc1CCC3
InChIInChI=1S/C17H22N4O3/c1-17(2,3)23-16(22)20-7-8-21-13(10-20)14-12(19-21)6-4-5-11-9-18-24-15(11)14/h9H,4-8,10H2,1-3H3
InChIKeyBJBAITIBMNLDSH-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.78
Rot. Bonds

About tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate

tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate (PubChem CID 155343545) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate
PubChem CID155343545
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nametert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc3c(c2C1)-c1oncc1CCC3
InChIInChI=1S/C17H22N4O3/c1-17(2,3)23-16(22)20-7-8-21-13(10-20)14-12(19-21)6-4-5-11-9-18-24-15(11)14/h9H,4-8,10H2,1-3H3
InChIKeyBJBAITIBMNLDSH-UHFFFAOYSA-N
XLogP2.78
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate with MolForge

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Related Compounds

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tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate?
The IUPAC name of tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate (CID 155343545) is tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate.
What is the SMILES notation for tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate?
The canonical SMILES for tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate is CC(C)(C)OC(=O)N1CCn2nc3c(c2C1)-c1oncc1CCC3.
What is the InChIKey of tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate?
The InChIKey is BJBAITIBMNLDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-17(2,3)23-16(22)20-7-8-21-13(10-20)14-12(19-21)6-4-5-11-9-18-24-15(11)14/h9H,4-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate?
tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate is sourced from PubChem (CID 155343545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).