tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid

C21H31N5O4 — CID 66839860

IUPACtert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC2CCn3c4c(ccc3=O)NCC(=O)N42)CC1
InChIInChI=1S/C21H31N5O4/c1-21(2,3)26(20(29)30)14-6-9-23(10-7-14)13-15-8-11-24-17(27)5-4-16-19(24)25(15)18(28)12-22-16/h4-5,14-15,22H,6-13H2,1-3H3,(H,29,30)
InChIKeyDUFDYZVSJAZVIW-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.62
Rot. Bonds3

About tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid (PubChem CID 66839860) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid
PubChem CID66839860
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Nametert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC2CCn3c4c(ccc3=O)NCC(=O)N42)CC1
InChIInChI=1S/C21H31N5O4/c1-21(2,3)26(20(29)30)14-6-9-23(10-7-14)13-15-8-11-24-17(27)5-4-16-19(24)25(15)18(28)12-22-16/h4-5,14-15,22H,6-13H2,1-3H3,(H,29,30)
InChIKeyDUFDYZVSJAZVIW-UHFFFAOYSA-N
XLogP1.62
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid (CID 66839860) is tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(CC2CCn3c4c(ccc3=O)NCC(=O)N42)CC1.
What is the InChIKey of tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid?
The InChIKey is DUFDYZVSJAZVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-21(2,3)26(20(29)30)14-6-9-23(10-7-14)13-15-8-11-24-17(27)5-4-16-19(24)25(15)18(28)12-22-16/h4-5,14-15,22H,6-13H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid has a molecular weight of 417.51 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66839860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).