tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate

C21H28N4O4 — CID 58001798

IUPACtert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(28)22-15-8-10-23(11-9-15)12-16-13-24-17(26)6-4-14-5-7-18(27)25(16)19(14)24/h4-7,15-16H,8-13H2,1-3H3,(H,22,28)
InChIKeyKIIBGHWSCYSQOJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.71
Rot. Bonds3

About tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate (PubChem CID 58001798) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate
PubChem CID58001798
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(28)22-15-8-10-23(11-9-15)12-16-13-24-17(26)6-4-14-5-7-18(27)25(16)19(14)24/h4-7,15-16H,8-13H2,1-3H3,(H,22,28)
InChIKeyKIIBGHWSCYSQOJ-UHFFFAOYSA-N
XLogP1.71
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate (CID 58001798) is tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC2Cn3c(=O)ccc4ccc(=O)n2c43)CC1.
What is the InChIKey of tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate?
The InChIKey is KIIBGHWSCYSQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,3)29-20(28)22-15-8-10-23(11-9-15)12-16-13-24-17(26)6-4-14-5-7-18(27)25(16)19(14)24/h4-7,15-16H,8-13H2,1-3H3,(H,22,28).
What are the key properties of tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58001798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).