[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid

C17H20N4O4 — CID 68597772

IUPAC[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(CC2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C17H20N4O4/c22-14-3-1-11-2-4-15(23)21-13(10-20(14)16(11)21)9-19-7-5-12(6-8-19)18-17(24)25/h1-4,12-13,18H,5-10H2,(H,24,25)
InChIKeyWQOLMRZLCITSKV-UHFFFAOYSA-N
MW344.37 g/mol
LogP0.45
Rot. Bonds3

About [1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid

[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid (PubChem CID 68597772) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is [1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid
PubChem CID68597772
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(CC2Cn3c(=O)ccc4ccc(=O)n2c43)CC1
InChIInChI=1S/C17H20N4O4/c22-14-3-1-11-2-4-15(23)21-13(10-20(14)16(11)21)9-19-7-5-12(6-8-19)18-17(24)25/h1-4,12-13,18H,5-10H2,(H,24,25)
InChIKeyWQOLMRZLCITSKV-UHFFFAOYSA-N
XLogP0.45
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid (CID 68597772) is [1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(CC2Cn3c(=O)ccc4ccc(=O)n2c43)CC1.
What is the InChIKey of [1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid?
The InChIKey is WQOLMRZLCITSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c22-14-3-1-11-2-4-15(23)21-13(10-20(14)16(11)21)9-19-7-5-12(6-8-19)18-17(24)25/h1-4,12-13,18H,5-10H2,(H,24,25).
What are the key properties of [1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid?
[1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid has a molecular weight of 344.37 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68597772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).