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

C22H30N4O4 — CID 66839770

IUPACtert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC2CCn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)26(21(29)30)16-8-11-23(12-9-16)14-17-10-13-24-18(27)6-4-15-5-7-19(28)25(17)20(15)24/h4-7,16-17H,8-14H2,1-3H3,(H,29,30)
InChIKeyRSUIUYYUPFIUCN-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.35
Rot. Bonds3

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

tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid (PubChem CID 66839770) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid
PubChem CID66839770
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC2CCn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)26(21(29)30)16-8-11-23(12-9-16)14-17-10-13-24-18(27)6-4-15-5-7-19(28)25(17)20(15)24/h4-7,16-17H,8-14H2,1-3H3,(H,29,30)
InChIKeyRSUIUYYUPFIUCN-UHFFFAOYSA-N
XLogP2.35
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid (CID 66839770) is tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(CC2CCn3c(=O)ccc4ccc(=O)n2c43)CC1.
What is the InChIKey of tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid?
The InChIKey is RSUIUYYUPFIUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-22(2,3)26(21(29)30)16-8-11-23(12-9-16)14-17-10-13-24-18(27)6-4-15-5-7-19(28)25(17)20(15)24/h4-7,16-17H,8-14H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid has a molecular weight of 414.51 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66839770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).