tert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate

C22H30N4O4 — CID 86649724

IUPACtert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2CCn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)30-21(29)23-16-8-11-24(12-9-16)14-17-10-13-25-18(27)6-4-15-5-7-19(28)26(17)20(15)25/h4-7,16-17H,8-14H2,1-3H3,(H,23,29)
InChIKeyPBAWCFDVLLKSKH-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.10
Rot. Bonds3

About tert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate (PubChem CID 86649724) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate
PubChem CID86649724
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2CCn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)30-21(29)23-16-8-11-24(12-9-16)14-17-10-13-25-18(27)6-4-15-5-7-19(28)26(17)20(15)25/h4-7,16-17H,8-14H2,1-3H3,(H,23,29)
InChIKeyPBAWCFDVLLKSKH-UHFFFAOYSA-N
XLogP2.10
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-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-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate (CID 86649724) is tert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC2CCn3c(=O)ccc4ccc(=O)n2c43)CC1.
What is the InChIKey of tert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate?
The InChIKey is PBAWCFDVLLKSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-22(2,3)30-21(29)23-16-8-11-24(12-9-16)14-17-10-13-25-18(27)6-4-15-5-7-19(28)26(17)20(15)25/h4-7,16-17H,8-14H2,1-3H3,(H,23,29).
What are the key properties of tert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate has a molecular weight of 414.51 g/mol, XLogP of 2.10, 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-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86649724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).