tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate

C19H27N5O2 — CID 118116209

IUPACtert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate
SMILESC=C1CN(C2CCCN(C(=O)OC(C)(C)C)C2)c2ncnc3c2C1CN3
InChIInChI=1S/C19H27N5O2/c1-12-9-24(17-15-14(12)8-20-16(15)21-11-22-17)13-6-5-7-23(10-13)18(25)26-19(2,3)4/h11,13-14H,1,5-10H2,2-4H3,(H,20,21,22)
InChIKeyMOXLWSWHGNNDGT-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.76
Rot. Bonds1

About tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate

tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate (PubChem CID 118116209) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate
PubChem CID118116209
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Nametert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate
SMILESC=C1CN(C2CCCN(C(=O)OC(C)(C)C)C2)c2ncnc3c2C1CN3
InChIInChI=1S/C19H27N5O2/c1-12-9-24(17-15-14(12)8-20-16(15)21-11-22-17)13-6-5-7-23(10-13)18(25)26-19(2,3)4/h11,13-14H,1,5-10H2,2-4H3,(H,20,21,22)
InChIKeyMOXLWSWHGNNDGT-UHFFFAOYSA-N
XLogP2.76
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate (CID 118116209) is tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate is C=C1CN(C2CCCN(C(=O)OC(C)(C)C)C2)c2ncnc3c2C1CN3.
What is the InChIKey of tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate?
The InChIKey is MOXLWSWHGNNDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-12-9-24(17-15-14(12)8-20-16(15)21-11-22-17)13-6-5-7-23(10-13)18(25)26-19(2,3)4/h11,13-14H,1,5-10H2,2-4H3,(H,20,21,22).
What are the key properties of tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate?
tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-methylidene-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118116209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).