tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate

C20H27N5O4 — CID 86636840

IUPACtert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CC1
InChIInChI=1S/C20H27N5O4/c1-20(2,3)29-19(28)22-13-6-8-23(9-7-13)11-14-12-24-16(26)5-4-15-18(24)25(14)17(27)10-21-15/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,22,28)
InChIKeyZAZZCKPRZKKWKJ-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.10
Rot. Bonds3

About tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate (PubChem CID 86636840) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate
PubChem CID86636840
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Nametert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CC1
InChIInChI=1S/C20H27N5O4/c1-20(2,3)29-19(28)22-13-6-8-23(9-7-13)11-14-12-24-16(26)5-4-15-18(24)25(14)17(27)10-21-15/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,22,28)
InChIKeyZAZZCKPRZKKWKJ-UHFFFAOYSA-N
XLogP1.10
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

(2R)-2-[(4-Amino-1-piperidinyl)methyl]-1,2-dihydro-3H,8H-2a,5,8a-triazaacenaphthylene-3,8-dione
CID 58200877
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
(2R)-2-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 58001732
2-((4-aminopiperidin-1-yl)methyl)-1,2-dihydro-3H,8H-2a,5,8a-triazaacenaphthylene-3,8-dione
CID 58001768
1,1-Dimethylethyl {1-[(4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl)methyl]-4-piperidinyl}carbamate
CID 58001798
2-[(4-Aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 58200862
1,1-Dimethylethyl (1-{[(1R)-4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl]methyl}-4-piperidinyl)carbamate
CID 58200902
1,1-Dimethylethyl (1-{[(1R)-6-methyl-4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl]methyl}-4-piperidinyl)carbamate
CID 58506920
Tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid
CID 66658130
(2S)-2-[(4-Amino-1-piperidinyl)methyl]-1,2-dihydro-3H,8H-2a,5,8a-triazaacenaphthylene-3,8-dione
CID 66658295
tert-butyl-[1-[[(2R)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 66658353
N-[1-tert-butyl-1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-1-ium-4-yl]carbamate
CID 67029234

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate (CID 86636840) is tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CC1.
What is the InChIKey of tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate?
The InChIKey is ZAZZCKPRZKKWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-20(2,3)29-19(28)22-13-6-8-23(9-7-13)11-14-12-24-16(26)5-4-15-18(24)25(14)17(27)10-21-15/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,22,28).
What are the key properties of tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate has a molecular weight of 401.47 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86636840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).