tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid

C21H29N5O4 — CID 66839841

IUPACtert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(C[C@@H]2CCn3c(=O)ccc4ncc(=O)n2c43)CC1
InChIInChI=1S/C21H29N5O4/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/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,29,30)/t15-/m0/s1
InChIKeyOMBXWNGWPZSJJB-HNNXBMFYSA-N
MW415.49 g/mol
LogP1.75
Rot. Bonds3

About tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid (PubChem CID 66839841) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid
PubChem CID66839841
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Nametert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(C[C@@H]2CCn3c(=O)ccc4ncc(=O)n2c43)CC1
InChIInChI=1S/C21H29N5O4/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/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,29,30)/t15-/m0/s1
InChIKeyOMBXWNGWPZSJJB-HNNXBMFYSA-N
XLogP1.75
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid (CID 66839841) is tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(C[C@@H]2CCn3c(=O)ccc4ncc(=O)n2c43)CC1.
What is the InChIKey of tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid?
The InChIKey is OMBXWNGWPZSJJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N5O4/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/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,29,30)/t15-/m0/s1.
What are the key properties of tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid has a molecular weight of 415.49 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[[(12S)-2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-12-yl]methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66839841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).