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

C22H32N4O4 — CID 66839898

IUPACtert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-9(13),10-dien-2-yl)methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC2CCN3C(=O)CCc4ccc(=O)n2c43)CC1
InChIInChI=1S/C22H32N4O4/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/h5,7,16-17H,4,6,8-14H2,1-3H3,(H,29,30)
InChIKeyCFQUBVVPGYCHFT-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.32
Rot. Bonds3

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

tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-9(13),10-dien-2-yl)methyl]piperidin-4-yl]carbamic acid (PubChem CID 66839898) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-9(13),10-dien-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-9(13),10-dien-2-yl)methyl]piperidin-4-yl]carbamic acid
PubChem CID66839898
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nametert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-9(13),10-dien-2-yl)methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC2CCN3C(=O)CCc4ccc(=O)n2c43)CC1
InChIInChI=1S/C22H32N4O4/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/h5,7,16-17H,4,6,8-14H2,1-3H3,(H,29,30)
InChIKeyCFQUBVVPGYCHFT-UHFFFAOYSA-N
XLogP2.32
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-9(13),10-dien-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-9(13),10-dien-2-yl)methyl]piperidin-4-yl]carbamic acid (CID 66839898) is tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-9(13),10-dien-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-9(13),10-dien-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-9(13),10-dien-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-9(13),10-dien-2-yl)methyl]piperidin-4-yl]carbamic acid?
The InChIKey is CFQUBVVPGYCHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/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/h5,7,16-17H,4,6,8-14H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-9(13),10-dien-2-yl)methyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-9(13),10-dien-2-yl)methyl]piperidin-4-yl]carbamic acid has a molecular weight of 416.52 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-9(13),10-dien-2-yl)methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66839898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).