tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate

C20H30N4O3 — CID 140983533

IUPACtert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC3C=CC=C4NCC(C2=O)N43)CC1
InChIInChI=1S/C20H30N4O3/c1-20(2,3)27-19(26)22-9-7-14(8-10-22)12-23-13-15-5-4-6-17-21-11-16(18(23)25)24(15)17/h4-6,14-16,21H,7-13H2,1-3H3
InChIKeyIERPACFPCQVSII-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.53
Rot. Bonds2

About tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate (PubChem CID 140983533) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate
PubChem CID140983533
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Nametert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC3C=CC=C4NCC(C2=O)N43)CC1
InChIInChI=1S/C20H30N4O3/c1-20(2,3)27-19(26)22-9-7-14(8-10-22)12-23-13-15-5-4-6-17-21-11-16(18(23)25)24(15)17/h4-6,14-16,21H,7-13H2,1-3H3
InChIKeyIERPACFPCQVSII-UHFFFAOYSA-N
XLogP1.53
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate (CID 140983533) is tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CC3C=CC=C4NCC(C2=O)N43)CC1.
What is the InChIKey of tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate?
The InChIKey is IERPACFPCQVSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-20(2,3)27-19(26)22-9-7-14(8-10-22)12-23-13-15-5-4-6-17-21-11-16(18(23)25)24(15)17/h4-6,14-16,21H,7-13H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate has a molecular weight of 374.49 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 140983533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).