tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate

C23H30N4O4 — CID 126638129

IUPACtert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3c([nH]2)-c2ccncc2OC3(C)C)CC1
InChIInChI=1S/C23H30N4O4/c1-22(2,3)31-21(29)27-10-7-14(8-11-27)25-20(28)17-12-16-19(26-17)15-6-9-24-13-18(15)30-23(16,4)5/h6,9,12-14,26H,7-8,10-11H2,1-5H3,(H,25,28)
InChIKeyIRDGTEHCCLAMOY-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 126638129) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate
PubChem CID126638129
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nametert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3c([nH]2)-c2ccncc2OC3(C)C)CC1
InChIInChI=1S/C23H30N4O4/c1-22(2,3)31-21(29)27-10-7-14(8-11-27)25-20(28)17-12-16-19(26-17)15-6-9-24-13-18(15)30-23(16,4)5/h6,9,12-14,26H,7-8,10-11H2,1-5H3,(H,25,28)
InChIKeyIRDGTEHCCLAMOY-UHFFFAOYSA-N
XLogP3.83
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate (CID 126638129) is tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3c([nH]2)-c2ccncc2OC3(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is IRDGTEHCCLAMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-22(2,3)31-21(29)27-10-7-14(8-11-27)25-20(28)17-12-16-19(26-17)15-6-9-24-13-18(15)30-23(16,4)5/h6,9,12-14,26H,7-8,10-11H2,1-5H3,(H,25,28).
What are the key properties of tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 126638129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).