tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate

C19H30N4O3 — CID 54512182

IUPACtert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCN1CC2CNC3C=CC=C(C1=O)N23
InChIInChI=1S/C19H30N4O3/c1-19(2,3)26-18(25)20-10-5-4-6-11-22-13-14-12-21-16-9-7-8-15(17(22)24)23(14)16/h7-9,14,16,21H,4-6,10-13H2,1-3H3,(H,20,25)
InChIKeyYJXFBSINSKRBLI-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.58
Rot. Bonds6

About tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate

tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate (PubChem CID 54512182) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate
PubChem CID54512182
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Nametert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCN1CC2CNC3C=CC=C(C1=O)N23
InChIInChI=1S/C19H30N4O3/c1-19(2,3)26-18(25)20-10-5-4-6-11-22-13-14-12-21-16-9-7-8-15(17(22)24)23(14)16/h7-9,14,16,21H,4-6,10-13H2,1-3H3,(H,20,25)
InChIKeyYJXFBSINSKRBLI-UHFFFAOYSA-N
XLogP1.58
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate (CID 54512182) is tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCN1CC2CNC3C=CC=C(C1=O)N23.
What is the InChIKey of tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate?
The InChIKey is YJXFBSINSKRBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-19(2,3)26-18(25)20-10-5-4-6-11-22-13-14-12-21-16-9-7-8-15(17(22)24)23(14)16/h7-9,14,16,21H,4-6,10-13H2,1-3H3,(H,20,25).
What are the key properties of tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate?
tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate has a molecular weight of 362.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-8,10-dien-6-yl)pentyl]carbamate is sourced from PubChem (CID 54512182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).