tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate

C19H23N5O3 — CID 137211000

IUPACtert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCCC(c2[nH]cnc3cnc4nccc4c23)C1
InChIInChI=1S/C19H23N5O3/c1-19(2,3)26-18(25)27-24-8-4-5-12(10-24)16-15-13-6-7-20-17(13)21-9-14(15)22-11-23-16/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,22,23)
InChIKeyYQEGKQBLCAHJLM-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate

tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate (PubChem CID 137211000) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate
PubChem CID137211000
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Nametert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCCC(c2[nH]cnc3cnc4nccc4c23)C1
InChIInChI=1S/C19H23N5O3/c1-19(2,3)26-18(25)27-24-8-4-5-12(10-24)16-15-13-6-7-20-17(13)21-9-14(15)22-11-23-16/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,22,23)
InChIKeyYQEGKQBLCAHJLM-UHFFFAOYSA-N
XLogP3.55
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate (CID 137211000) is tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CCCC(c2[nH]cnc3cnc4nccc4c23)C1.
What is the InChIKey of tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate?
The InChIKey is YQEGKQBLCAHJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-19(2,3)26-18(25)27-24-8-4-5-12(10-24)16-15-13-6-7-20-17(13)21-9-14(15)22-11-23-16/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate?
tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate has a molecular weight of 369.43 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] carbonate is sourced from PubChem (CID 137211000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).