tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid

C20H27N5O4 — CID 66658130

IUPACtert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CC1
InChIInChI=1S/C20H27N5O4/c1-20(2,3)25(19(28)29)13-6-8-22(9-7-13)11-14-12-23-16(26)5-4-15-18(23)24(14)17(27)10-21-15/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,28,29)
InChIKeyMKACMSLKZOMWHM-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.36
Rot. Bonds3

About tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid (PubChem CID 66658130) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid
PubChem CID66658130
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Nametert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CC1
InChIInChI=1S/C20H27N5O4/c1-20(2,3)25(19(28)29)13-6-8-22(9-7-13)11-14-12-23-16(26)5-4-15-18(23)24(14)17(27)10-21-15/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,28,29)
InChIKeyMKACMSLKZOMWHM-UHFFFAOYSA-N
XLogP1.36
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid (CID 66658130) is tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CC1.
What is the InChIKey of tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid?
The InChIKey is MKACMSLKZOMWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-20(2,3)25(19(28)29)13-6-8-22(9-7-13)11-14-12-23-16(26)5-4-15-18(23)24(14)17(27)10-21-15/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid has a molecular weight of 401.47 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66658130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).